ID: ALA3673265

Max Phase: Preclinical

Molecular Formula: C28H38N4O13S

Molecular Weight: 670.69

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)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/C28H38N4O13S/c1-16(2)24(27(41)29-18(13-22(35)36)11-12-46(3,43)44)32-25(39)19(9-10-21(33)34)30-26(40)20(14-23(37)38)31-28(42)45-15-17-7-5-4-6-8-17/h4-8,11-12,16,18-20,24H,9-10,13-15H2,1-3H3,(H,29,41)(H,30,40)(H,31,42)(H,32,39)(H,33,34)(H,35,36)(H,37,38)/b12-11+/t18-,19+,20+,24+/m1/s1

Standard InChI Key:  SXHHMPCBHMVLQW-UFEMVYOUSA-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: 670.69

Molecular Weight (Monoisotopic): 670.2156

AlogP: -0.24

#Rotatable Bonds: 19

Polar Surface Area: 271.67

Molecular Species: ACID

HBA: 10

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.40

CX Basic pKa:

CX LogP: -1.35

CX LogD: -10.94

Aromatic Rings: 1

Heavy Atoms: 46

QED Weighted: 0.10

Np Likeness Score: 0.25

References

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

Source

Source(1):

• BindingDB Database