US9045524, 53

ID: ALA3673262

Chembl Id: CHEMBL3673262

PubChem CID: 44520164

Max Phase: Preclinical

Molecular Formula: C31H38N4O11S

Molecular Weight: 674.73

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)c1ccccc1)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)O

Standard InChI:  InChI=1S/C31H38N4O11S/c1-19(2)26(29(41)32-22(16-24(36)37)14-15-47(3,44)45)34-30(42)27(21-12-8-5-9-13-21)35-28(40)23(17-25(38)39)33-31(43)46-18-20-10-6-4-7-11-20/h4-15,19,22-23,26-27H,16-18H2,1-3H3,(H,32,41)(H,33,43)(H,34,42)(H,35,40)(H,36,37)(H,38,39)/b15-14+/t22-,23+,26+,27+/m1/s1

Standard InChI Key:  ACPNTFIHYLLTHQ-QUKXJIHKSA-N

Alternative Forms

1. Parent:

   

   ALA3673262

   (E,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-phenylacetyl]amino]-3-methylbutanoyl]amino]-5-methylsulfonylpent-4-enoic acid

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

Calculated Properties

Molecular Weight: 674.73

Molecular Weight (Monoisotopic): 674.2258

AlogP: 1.27

#Rotatable Bonds: 17

Polar Surface Area: 234.37

Molecular Species: ACID

HBA: 9

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.65

CX Basic pKa: ┄

CX LogP: 0.37

CX LogD: -6.00

Aromatic Rings: 2

Heavy Atoms: 47

QED Weighted: 0.14

Np Likeness Score: 0.01

References

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

Source

Source(1):

• BindingDB Database