ID: ALA3673260

Max Phase: Preclinical

Molecular Formula: C30H35ClN4O8S2

Molecular Weight: 679.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccc3ccccc3n2)C(=O)N[C@H](C(=O)N[C@H](/C=C(\Cl)S(C)(=O)=O)CC(=O)O)C(C)C)cc1

Standard InChI:  InChI=1S/C30H35ClN4O8S2/c1-18(2)28(30(39)33-22(17-27(36)37)16-26(31)44(4,40)41)34-29(38)25(35-45(42,43)23-13-9-19(3)10-14-23)15-21-12-11-20-7-5-6-8-24(20)32-21/h5-14,16,18,22,25,28,35H,15,17H2,1-4H3,(H,33,39)(H,34,38)(H,36,37)/b26-16+/t22-,25+,28+/m1/s1

Standard InChI Key:  IENIVWGNTWFGIT-WQLZMRGMSA-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: 679.22

Molecular Weight (Monoisotopic): 678.1585

AlogP: 2.66

#Rotatable Bonds: 14

Polar Surface Area: 188.70

Molecular Species: ACID

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.96

CX Basic pKa: 3.64

CX LogP: 2.64

CX LogD: 0.04

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.20

Np Likeness Score: -0.43

References

1.  (2015)  Selective caspase inhibitors and uses thereof, 

Source

Source(1):

• BindingDB Database