ID: ALA3673259

Max Phase: Preclinical

Molecular Formula: C35H40ClN5O11S

Molecular Weight: 774.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)[C@H](NC(=O)[C@H](Cc1ccc2ccccc2n1)NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C(\Cl)S(C)(=O)=O)CC(=O)O

Standard InChI:  InChI=1S/C35H40ClN5O11S/c1-20(2)31(34(48)38-24(17-29(42)43)16-28(36)53(3,50)51)41-33(47)26(15-23-14-13-22-11-7-8-12-25(22)37-23)39-32(46)27(18-30(44)45)40-35(49)52-19-21-9-5-4-6-10-21/h4-14,16,20,24,26-27,31H,15,17-19H2,1-3H3,(H,38,48)(H,39,46)(H,40,49)(H,41,47)(H,42,43)(H,44,45)/b28-16+/t24-,26+,27+,31+/m1/s1

Standard InChI Key:  MFHQDLHNUMVDLA-COLSSZQCSA-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: 774.25

Molecular Weight (Monoisotopic): 773.2134

AlogP: 2.26

#Rotatable Bonds: 18

Polar Surface Area: 247.26

Molecular Species: ACID

HBA: 10

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.62

CX Basic pKa: 3.92

CX LogP: 1.33

CX LogD: -4.14

Aromatic Rings: 3

Heavy Atoms: 53

QED Weighted: 0.11

Np Likeness Score: -0.07

References

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

Source

Source(1):

• BindingDB Database