ID: ALA4227939

Max Phase: Preclinical

Molecular Formula: C25H22ClF4N3O7

Molecular Weight: 587.91

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)C[C@H](NC(=O)C1CCN(C(=O)C(=O)Nc2ccccc2Cl)CC1)C(=O)COc1c(F)c(F)cc(F)c1F

Standard InChI:  InChI=1S/C25H22ClF4N3O7/c26-13-3-1-2-4-16(13)31-24(38)25(39)33-7-5-12(6-8-33)23(37)32-17(10-19(35)36)18(34)11-40-22-20(29)14(27)9-15(28)21(22)30/h1-4,9,12,17H,5-8,10-11H2,(H,31,38)(H,32,37)(H,35,36)/t17-/m0/s1

Standard InChI Key:  WHSBYNDIABSKPL-KRWDZBQOSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 587.91

Molecular Weight (Monoisotopic): 587.1082

AlogP: 2.68

#Rotatable Bonds: 9

Polar Surface Area: 142.11

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.68

CX Basic pKa:

CX LogP: 2.73

CX LogD: -0.59

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.23

Np Likeness Score: -1.35

References

1. Mou J, Wu S, Luo Z, Guo F, He H, Wang J, Lin F, Guo F, Sun J, Shen L, Zeng M, Wang C, Xu D, Gu Z, Tian X, Zhang A, Xu H, Yang L, Zhang X, Li J, Chen S..  (2018)  Structure-activity relationship study of a series of caspase inhibitors containing γ-amino acid moiety for treatment of cholestatic liver disease.,  28  (10): [PMID:29650287] [10.1016/j.bmcl.2018.04.002]

Source

Source(1):

• Scientific Literature