ID: ALA4228290

Max Phase: Preclinical

Molecular Formula: C25H24F4N2O7

Molecular Weight: 540.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccccc1OC(=O)N1CCC(C(=O)N[C@@H](CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)CC1

Standard InChI:  InChI=1S/C25H24F4N2O7/c1-13-4-2-3-5-19(13)38-25(36)31-8-6-14(7-9-31)24(35)30-17(11-20(33)34)18(32)12-37-23-21(28)15(26)10-16(27)22(23)29/h2-5,10,14,17H,6-9,11-12H2,1H3,(H,30,35)(H,33,34)/t17-/m0/s1

Standard InChI Key:  AWYSHIBEEVCMDY-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: 540.47

Molecular Weight (Monoisotopic): 540.1520

AlogP: 3.37

#Rotatable Bonds: 9

Polar Surface Area: 122.24

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.68

CX Basic pKa:

CX LogP: 3.52

CX LogD: 0.20

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.37

Np Likeness Score: -0.94

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