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[ CAS No. 19685-09-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 19685-09-7
Chemical Structure| 19685-09-7
Structure of 19685-09-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 19685-09-7 ]

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Product Details of [ 19685-09-7 ]

CAS No. :19685-09-7 MDL No. :
Formula : C20H16N2O5 Boiling Point : -
Linear Structure Formula :- InChI Key :HAWSQZCWOQZXHI-FQEVSTJZSA-N
M.W : 364.35 Pubchem ID :97226
Synonyms :
10-HCPT;ChEMBL 273862;10-hydroxycamptothecine;Hydroxycamptothecin;10-OHCPT;NSC 107124;10-Hydroxycamptothecin
Chemical Name :(S)-4-Ethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione

Calculated chemistry of [ 19685-09-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 97.34
TPSA : 101.65 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.31
Log Po/w (XLOGP3) : 1.38
Log Po/w (WLOGP) : 1.52
Log Po/w (MLOGP) : 1.11
Log Po/w (SILICOS-IT) : 2.8
Consensus Log Po/w : 1.83

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.34
Solubility : 0.166 mg/ml ; 0.000456 mol/l
Class : Soluble
Log S (Ali) : -3.12
Solubility : 0.278 mg/ml ; 0.000762 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.24
Solubility : 0.0021 mg/ml ; 0.00000575 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.84

Safety of [ 19685-09-7 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P501-P270-P264-P301+P310+P330-P405 UN#:1544
Hazard Statements:H301 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 19685-09-7 ]

* 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 [ 19685-09-7 ]

[ 19685-09-7 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 19685-09-7 ]
  • [ 625-51-4 ]
  • [ 1352172-57-6 ]
  • 2
  • [ 19685-09-7 ]
  • [ 72040-64-3 ]
  • 6-biotinylaminocaproic acid-(20s)-20-hydroxy-camptothecin [ No CAS ]
YieldReaction ConditionsOperation in experiment
43% With dmap; diisopropyl-carbodiimide; In N,N-dimethyl-formamide; at 20℃; for 48h;Inert atmosphere; General procedure: To a mixture of Biotin or 6-biotinylaminocaproic acid (0.3 mmol), camptothecin analogues (0.1 mmol) and DMF (2.5 mL) was added, 4-Dimethylaminopyridine (DMAP) (0.01 mmol) was added and N, N'-Diisopropylcarbodiimide) (DIC) (0.6 mmol) dropwise. The reaction mixture was stirred at room temperature for 2 days under N2. Solvent were removed under a reduced. The residue was purified on a silica gel chromatography (CHCl3:CH3OH = 15:1?9:1) to afford the product Biotin-(20s)-camptothecin (11). Yellow amorphous powder, yield 60percent;
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