ID: ALA3678067

Max Phase: Preclinical

Molecular Formula: C33H42N4O12S

Molecular Weight: 718.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)O

Standard InChI:  InChI=1S/C33H42N4O12S/c1-20(2)29(32(45)34-23(18-28(41)42)15-16-50(3,47)48)37-30(43)25(13-14-27(39)40)35-31(44)26(17-21-9-11-24(38)12-10-21)36-33(46)49-19-22-7-5-4-6-8-22/h4-12,15-16,20,23,25-26,29,38H,13-14,17-19H2,1-3H3,(H,34,45)(H,35,44)(H,36,46)(H,37,43)(H,39,40)(H,41,42)/b16-15+/t23-,25+,26+,29+/m1/s1

Standard InChI Key:  CEFXQYILQBZDCM-JNINCFPBSA-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: 718.78

Molecular Weight (Monoisotopic): 718.2520

AlogP: 1.24

#Rotatable Bonds: 19

Polar Surface Area: 254.60

Molecular Species: ACID

HBA: 10

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.66

CX Basic pKa:

CX LogP: 0.65

CX LogD: -5.71

Aromatic Rings: 2

Heavy Atoms: 50

QED Weighted: 0.11

Np Likeness Score: 0.28

References

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

Source

Source(1):

• BindingDB Database