ID: ALA3678066

Max Phase: Preclinical

Molecular Formula: C32H40N4O12S

Molecular Weight: 704.76

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C32H40N4O12S/c1-19(2)28(31(44)33-22(16-26(38)39)13-14-49(3,46)47)36-30(43)24(15-20-9-11-23(37)12-10-20)34-29(42)25(17-27(40)41)35-32(45)48-18-21-7-5-4-6-8-21/h4-14,19,22,24-25,28,37H,15-18H2,1-3H3,(H,33,44)(H,34,42)(H,35,45)(H,36,43)(H,38,39)(H,40,41)/b14-13+/t22-,24+,25+,28+/m1/s1

Standard InChI Key:  HIQKYBKHPZKDSE-LJKYIEEGSA-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: 704.76

Molecular Weight (Monoisotopic): 704.2363

AlogP: 0.85

#Rotatable Bonds: 18

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: 3.62

CX Basic pKa:

CX LogP: 0.36

CX LogD: -6.05

Aromatic Rings: 2

Heavy Atoms: 49

QED Weighted: 0.11

Np Likeness Score: 0.24

References

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

Source

Source(1):

• BindingDB Database