ID: ALA3673270

Max Phase: Preclinical

Molecular Formula: C36H40N4O11S

Molecular Weight: 736.80

Molecule Type: Small molecule

Representations

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(=O)(=O)c1ccccc1)CC(=O)O

Standard InChI:  InChI=1S/C36H40N4O11S/c1-23(2)31(34(46)37-26(20-29(41)42)18-19-52(49,50)27-16-10-5-11-17-27)39-35(47)32(25-14-8-4-9-15-25)40-33(45)28(21-30(43)44)38-36(48)51-22-24-12-6-3-7-13-24/h3-19,23,26,28,31-32H,20-22H2,1-2H3,(H,37,46)(H,38,48)(H,39,47)(H,40,45)(H,41,42)(H,43,44)/b19-18+/t26-,28+,31+,32+/m1/s1

Standard InChI Key:  XNKWERCTKCULEN-OPZJAVCUSA-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: 736.80

Molecular Weight (Monoisotopic): 736.2414

AlogP: 2.70

#Rotatable Bonds: 18

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: 3.56

CX Basic pKa:

CX LogP: 2.49

CX LogD: -3.96

Aromatic Rings: 3

Heavy Atoms: 52

QED Weighted: 0.11

Np Likeness Score: -0.15

References

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

Source

Source(1):

• BindingDB Database