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[ CAS No. 100-81-2 ] {[proInfo.proName]}

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Chemical Structure| 100-81-2
Chemical Structure| 100-81-2
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Product Citations

Product Citations

Dube, Phelelisiwe S. ; Legoabe, Lesetja J. ; Jordaan, Audrey , et al. DOI: PubMed ID:

Abstract: Mycobacterium tuberculosis (Mtb) has an impermeable cell wall which gives it an inherent ability to resist many antibiotics. DprE1, an essential enzyme in Mtb cell wall synthesis, has been validated as a target for several TB drug candidates. The most potent and developmentally advanced DprE1 inhibitor, PBTZ169, is still undergoing clin. development. With high attrition rate, there is need to populate the development pipeline. Using a scaffold hopping strategy, we imprinted the benzenoid ring of PBTZ169 onto a quinolone nucleus. Twenty-two compounds were synthesized and screened for activity against Mtb, with six compounds exhibiting sub micromolar activity of MIC90 <0.244 μM. Compound 25 further demonstrated sub-micromolar activity when evaluated against wild-type and fluoroquinolone-resistant Mtb strains. This compound maintained its sub-micromolar activity against a DprE1 P116S mutant strain but showed a significant reduction in activity when tested against the DprE1 C387S mutant.

Keywords: DprE1 ; Quinolone ; Nitro compounds ; Mycobacterium tuberculosis ; Benzothiazinone

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Product Details of [ 100-81-2 ]

CAS No. :100-81-2 MDL No. :MFCD00008118
Formula : C8H11N Boiling Point : No data available
Linear Structure Formula :- InChI Key :RGXUCUWVGKLACF-UHFFFAOYSA-N
M.W : 121.18 Pubchem ID :66015
Synonyms :

Calculated chemistry of [ 100-81-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.08
TPSA : 26.02 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.68
Log Po/w (XLOGP3) : 1.34
Log Po/w (WLOGP) : 1.3
Log Po/w (MLOGP) : 1.87
Log Po/w (SILICOS-IT) : 1.92
Consensus Log Po/w : 1.62

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.86
Solubility : 1.66 mg/ml ; 0.0137 mol/l
Class : Very soluble
Log S (Ali) : -1.49
Solubility : 3.94 mg/ml ; 0.0325 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.78
Solubility : 0.2 mg/ml ; 0.00165 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.0

Safety of [ 100-81-2 ]

Signal Word:Danger Class:8
Precautionary Statements:P501-P210-P264-P280-P370+P378-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P403+P235-P405 UN#:2735
Hazard Statements:H314-H227 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 100-81-2 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 100-81-2 ]

[ 100-81-2 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 89-93-0 ]
  • [ 2620-50-0 ]
  • [ 6068-70-8 ]
  • [ 5824-40-8 ]
  • [ 33166-49-3 ]
  • [ 51586-20-0 ]
  • [ 100-81-2 ]
  • [ 108-44-1 ]
  • [ 618-36-0 ]
  • [ 95-68-1 ]
  • [ 87-62-7 ]
  • [ 88-05-1 ]
  • [ 95-53-4 ]
  • [ 91-00-9 ]
  • 2,2,2-triphenyl-<i>N</i>-<i>m</i>-tolyl-acetamide [ No CAS ]
  • 2,2,2-triphenyl-<i>N</i>-(1-phenyl-ethyl)-acetamide [ No CAS ]
  • 2,2,2-triphenyl-<i>N</i>-<i>o</i>-tolyl-acetamide [ No CAS ]
  • <i>N</i>-(3-methyl-benzyl)-2,2,2-triphenyl-acetamide [ No CAS ]
  • 3,3,3-triphenyl-<i>N</i>-<i>o</i>-tolyl-propionamide [ No CAS ]
  • 3,3,3-triphenyl-<i>N</i>-<i>m</i>-tolyl-propionamide [ No CAS ]
  • <i>N</i>-(2-methyl-benzyl)-2,2,2-triphenyl-acetamide [ No CAS ]
  • 3,3,3-triphenyl-<i>N</i>-(1-phenyl-ethyl)-propionamide [ No CAS ]
  • <i>N</i>-(2,6-dimethyl-phenyl)-2,2,2-triphenyl-acetamide [ No CAS ]
  • <i>N</i>-(2,4-dimethyl-phenyl)-2,2,2-triphenyl-acetamide [ No CAS ]
  • <i>N</i>-(2,3-dimethyl-benzyl)-2,2,2-triphenyl-acetamide [ No CAS ]
  • <i>N</i>-(3-methyl-benzyl)-3,3,3-triphenyl-propionamide [ No CAS ]
  • <i>N</i>-(2,4-dimethyl-phenyl)-3,3,3-triphenyl-propionamide [ No CAS ]
  • <i>N</i>-(2-methyl-benzyl)-3,3,3-triphenyl-propionamide [ No CAS ]
  • <i>N</i>-benzhydryl-2,2,2-triphenyl-acetamide [ No CAS ]
  • <i>N</i>-(2,6-dimethyl-phenyl)-3,3,3-triphenyl-propionamide [ No CAS ]
  • 2,2,2-triphenyl-<i>N</i>-(2,4,6-trimethyl-phenyl)-acetamide [ No CAS ]
  • <i>N</i>-(2,3-dimethyl-benzyl)-3,3,3-triphenyl-propionamide [ No CAS ]
  • <i>N</i>-benzo[1,3]dioxol-5-ylmethyl-2,2,2-triphenyl-acetamide [ No CAS ]
  • 3,3,3-triphenyl-<i>N</i>-(2,4,6-trimethyl-phenyl)-propionamide [ No CAS ]
  • <i>N</i>-benzhydryl-3,3,3-triphenyl-propionamide [ No CAS ]
  • <i>N</i>-benzo[1,3]dioxol-5-ylmethyl-3,3,3-triphenyl-propionamide [ No CAS ]
  • C39H31NO [ No CAS ]
  • N-triphenylmethyl-3,3',3''-triphenylpropanamide [ No CAS ]
  • 2
  • [ 137640-84-7 ]
  • [ 100-81-2 ]
  • C21H17F3N2O2 [ No CAS ]
  • 3
  • [ 23020-15-7 ]
  • [ 100-81-2 ]
  • [ 1531592-19-4 ]
  • 4
  • [ 4654-08-4 ]
  • [ 100-81-2 ]
  • [ 1607800-55-4 ]
YieldReaction ConditionsOperation in experiment
100% With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In N,N-dimethyl-formamide; at 0 - 20℃; for 8h;Inert atmosphere; General procedure: To a solution of o-10 (915 mg, 4.71 mmol) in DMF (15.7 mL), 3-methylbenzylamine (701 muL, 5.65 mmol) and 1-ethyl-3-(3-dimethylaminopropyl)carbodiimide hydrochloride (EDC: 1.20 g, 6.26 mmol) and N,N-dimethyl-4-aminopyridine (DMAP: 153 mg, 1.25 mmol) were added at 0 C. The mixture was stirred for 7.5 h at room temperature, then water and ethyl acetate were added at 0 C. The organic layer was separated and washed with water and brine. The combined aqueous layers were extracted with ethyl acetate. The combined organic layers were dried over magnesium sulfate and concentrated in vacuo. Further purification was carried out by silica gel column chromatography (eluent: hexane/ethylacetate = 1:1) to give o-13 (1.38 g, 99 %) as a pale yellow oil. IR (neat) 3296, 2943, 1643, 1608, 1593, 1535, 1456, 1240 cm-1; 1HNMR (400 MHz, CDCl3) d 1.65-1.78 (m, 4H), 2.30 (t, J = 6.8 Hz,2H), 2.33 (s, 3H), 2.65 (br t, J = 7.2 Hz, 2H), 4.40 (d, J = 5.2 Hz, 2H),5.74 (br, 1H), 5.98 (s, 1H), 6.78 (dd, J = 0.8 Hz, 7.6 Hz, 1H), 6.82(td, J = 7.6 Hz, 0.8 Hz, 1H), 7.05-7.10 (m, 5H), 7.22 (br t,J = 7.6 Hz, 1H); 13C NMR (100 MHz, CDCl3) d 21.3, 25.4, 29.3, 29.5, 36.2, 43.6, 115.6, 120.0, 124.8, 127.0, 128.2, 128.4, 128.6 (2C), 130.0, 137.9, 138.4, 154.3, 173.7; HRMS-ESI (m/z): [M+Na+] calcd for C19H23NO2Na, 297.1729; found, 297.1728. m-13 (65.3 mg, 85 %): IR (neat) 3282, 2931, 1645, 1587, 1533, 1455, 1275, 1240,1157 cm-1; 1H NMR (400 MHz, CDCl3) d 1.58-1.76 (m, 4H), 2.22 (t, J = 6.8 Hz, 2H), 2.33 (s, 3H), 2.58 (t, J = 7.2 Hz, 2H), 4.39 (d,J = 5.6 Hz, 2H), 5.61 (br, 1H), 5.69 (br, 1H), 6.64-6.68 (m, 2H), 6.71 (br d, J = 7.6 Hz, 1H), 7.04-7.14 (m, 4H), 7.22 (t, J = 7.6 Hz,1H); 13C NMR (100 MHz, CDCl3) d 21.3, 25.2, 30.6, 35.3, 36.5,43.7, 112.9, 115.4, 120.2, 124.8, 128.3, 128.6 (2C), 129.4, 137.8, 138.4, 143.7, 156.3, 173.4; HRMS-ESI (m/z): [M+Na+] calcd for C19H23NO2Na, 297.1729; found, 297.1729. p-13 (905 mg, quant.): IR(neat) 3290, 2925, 1641, 1612, 1541, 1514, 1446, 1230 cm-1; 1HNMR (400 MHz, CDCl3) d 1.57-1.73 (m, 4H), 2.30 (t, J = 7.2 Hz,2H), 2.33 (s, 3H), 2.54 (t, J = 7.6 Hz, 2H), 4.39 (d, J = 5.6 Hz, 2H), 5.69 (br, 1H), 5.74 (br, 1H), 6.74 (d, J = 8.4 Hz, 2H), 6.99 (d,J = 8.4 Hz, 2H), 7.04-7.10 (m, 3H), 7.22 (t, J = 7.2 Hz, 1H); 13CNMR (100 MHz, CDCl3) d 21.2, 25.2, 31.1, 34.6, 36.4, 43.5, 115.2(2C), 124.7, 128.1, 128.4, 128.5, 129.1 (2C), 133.2, 137.7, 138.2,154.5, 173.7; HRMS-ESI (m/z): [M+ Na+] calcd for C19H23NO2Na, 297.1729; found, 297.1728.
  • 5
  • [ 6624-49-3 ]
  • [ 100-81-2 ]
  • isoquinoline-3-carboxylic acid 3-methylbenzylamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
General procedure: The compounds 1-9 were synthesized using themixed anhydrides method of peptide synthesis (18).The suitable acid (10 mM) was dissolved in DMF(15 mL) and THF (15 mL) was added. Next N-methylmorpholine (10 mM, 1.1 mL) was added andthe mixture was stirred under nitrogen and chilled to-15 O C. Isobutyl chloroformate (10 mM, 1.3 mL) wasadded dropwise to keep the temperature below -15 O C. Then, the suitable amine: 2- or 4-fluorobenzy-lamine (2-F-BZA, 4-F-BZA); 2- or 4-methoxyben-zylamine (2-OMe-BZA, 4-OMe-BZA); 3- or 4-methylbenzylamine (3-Me-BZA, 4-Me-BZA) or 1-naphthylmethylamine (10 mM) in THF was added insmall portions and the reaction mixture was stirred at -15 O C for 30 min and at room temperature for 1 h.The solution was concentrated in vacuo and theresidue was dissolved in CHCl 3 (40 mL). This solu-tion was washed with 20 mL portions of 1M HCl,saturated NaHCO 3 solution and saturated NaCl solu-tion, then dried with anhydrous MgSO 4 , filtered andconcentrated in vacuo. The obtained compoundswere purified by crystallization with EtOAc/hexaneor MeOH/Et 2 O. All stages of the synthesis were con-trolled by TLC. The purity and identity of the finalcompounds were determined by HPLC, elementalanalyses, 1 H NMR, MS. The elemental analyses werewithin ± 0.4percent of the theoretical value. The analyticaldata confirmed that the purity of the products was ?95percent. The general procedure for the synthesis of theobtained compounds is shown in Schemes 1 and 2.
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