ID: ALA3678071

Max Phase: Preclinical

Molecular Formula: C36H42N4O10S

Molecular Weight: 722.82

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CC(=O)O

Standard InChI:  InChI=1S/C36H42N4O10S/c1-23(2)32(35(46)37-24(3)33(44)38-27(21-31(42)43)18-19-51(48,49)29-12-8-5-9-13-29)40-34(45)30(20-25-14-16-28(41)17-15-25)39-36(47)50-22-26-10-6-4-7-11-26/h4-19,23-24,27,30,32,41H,20-22H2,1-3H3,(H,37,46)(H,38,44)(H,39,47)(H,40,45)(H,42,43)/b19-18+/t24-,27+,30-,32-/m0/s1

Standard InChI Key:  ZCONVUIWLFTKHH-WOIMJGHISA-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: 722.82

Molecular Weight (Monoisotopic): 722.2622

AlogP: 2.82

#Rotatable Bonds: 17

Polar Surface Area: 217.30

Molecular Species: ACID

HBA: 9

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.62

CX Basic pKa:

CX LogP: 3.11

CX LogD: -0.23

Aromatic Rings: 3

Heavy Atoms: 51

QED Weighted: 0.12

Np Likeness Score: -0.01

References

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

Source

Source(1):

• BindingDB Database