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[ CAS No. 110221-44-8 ] {[proInfo.proName]}

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Chemical Structure| 110221-44-8
Chemical Structure| 110221-44-8
Structure of 110221-44-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 110221-44-8 ]

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Product Details of [ 110221-44-8 ]

CAS No. :110221-44-8 MDL No. :MFCD00933433
Formula : C23H29ClN2O5S2 Boiling Point : -
Linear Structure Formula :- InChI Key :XDDQNOKKZKHBIX-ASBZXGSUSA-N
M.W : 513.07 Pubchem ID :443873
Synonyms :
Temocapril (hydrochloride);CS-622 HCl;CS 622;Temocapril hydrochloride
Chemical Name :2-((2S,6R)-6-(((S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl)amino)-5-oxo-2-(thiophen-2-yl)-1,4-thiazepan-4-yl)acetic acid hydrochloride

Calculated chemistry of [ 110221-44-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 33
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.43
Num. rotatable bonds : 11
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 136.77
TPSA : 149.48 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -8.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.78
Log Po/w (WLOGP) : 3.07
Log Po/w (MLOGP) : 2.0
Log Po/w (SILICOS-IT) : 4.0
Consensus Log Po/w : 2.17

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 2.0
Egan : 1.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.66
Solubility : 0.111 mg/ml ; 0.000217 mol/l
Class : Soluble
Log S (Ali) : -4.54
Solubility : 0.0149 mg/ml ; 0.000029 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.46
Solubility : 0.00177 mg/ml ; 0.00000344 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.75

Safety of [ 110221-44-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 110221-44-8 ]

* 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.

  • Upstream synthesis route of [ 110221-44-8 ]

[ 110221-44-8 ] Synthesis Path-Upstream   1~13

  • 1
  • [ 110221-37-9 ]
  • [ 110221-44-8 ]
Reference： [1] Journal of Medicinal Chemistry, 1987, vol. 30, # 11, p. 1984 - 1991
  • 2
  • [ 34312-77-1 ]
  • [ 110221-44-8 ]
Reference： [1] Journal of Medicinal Chemistry, 1987, vol. 30, # 11, p. 1984 - 1991
  • 3
  • [ 1914-59-6 ]
  • [ 110221-44-8 ]
Reference： [1] Journal of Medicinal Chemistry, 1987, vol. 30, # 11, p. 1984 - 1991
  • 4
  • [ 110143-65-2 ]
  • [ 110221-44-8 ]
Reference： [1] Journal of Medicinal Chemistry, 1987, vol. 30, # 11, p. 1984 - 1991
  • 5
  • [ 102090-86-8 ]
  • [ 110221-44-8 ]
Reference： [1] Journal of Medicinal Chemistry, 1987, vol. 30, # 11, p. 1984 - 1991
  • 6
  • [ 110143-66-3 ]
  • [ 110221-44-8 ]
Reference： [1] Journal of Medicinal Chemistry, 1987, vol. 30, # 11, p. 1984 - 1991
  • 7
  • [ 29678-81-7 ]
  • [ 110221-44-8 ]
Reference： [1] Journal of Medicinal Chemistry, 1987, vol. 30, # 11, p. 1984 - 1991
  • 8
  • [ 90315-82-5 ]
  • [ 110221-44-8 ]
Reference： [1] Journal of Medicinal Chemistry, 1987, vol. 30, # 11, p. 1984 - 1991
  • 9
  • [ 88767-98-0 ]
  • [ 110221-44-8 ]
Reference： [1] Journal of Medicinal Chemistry, 1987, vol. 30, # 11, p. 1984 - 1991
  • 10
  • [ 950913-92-5 ]
  • [ 110221-44-8 ]
Reference： [1] Journal of Medicinal Chemistry, 1987, vol. 30, # 11, p. 1984 - 1991
  • 11
  • [ 102090-87-9 ]
  • [ 110221-44-8 ]
Reference： [1] Journal of Medicinal Chemistry, 1987, vol. 30, # 11, p. 1984 - 1991
  • 12
  • [ 110221-26-6 ]
  • [ 110221-44-8 ]
Reference： [1] Journal of Medicinal Chemistry, 1987, vol. 30, # 11, p. 1984 - 1991
  • 13
  • [ 110143-57-2 ]
  • [ 110221-44-8 ]
Reference： [1] Journal of Medicinal Chemistry, 1987, vol. 30, # 11, p. 1984 - 1991
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[ 110221-44-8 ]

Chemical Structure| 111902-57-9

A782763[ 111902-57-9 ]

2-((2S,6R)-6-(((S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl)amino)-5-oxo-2-(thiophen-2-yl)-1,4-thiazepan-4-yl)acetic acid

Reason: Free-salt

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