ID: ALA3673263

Max Phase: Preclinical

Molecular Formula: C35H41N5O11S

Molecular Weight: 739.80

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/S(C)(=O)=O)CC(=O)O

Standard InChI:  InChI=1S/C35H41N5O11S/c1-21(2)31(34(47)37-25(18-29(41)42)15-16-52(3,49)50)40-33(46)27(17-24-14-13-23-11-7-8-12-26(23)36-24)38-32(45)28(19-30(43)44)39-35(48)51-20-22-9-5-4-6-10-22/h4-16,21,25,27-28,31H,17-20H2,1-3H3,(H,37,47)(H,38,45)(H,39,48)(H,40,46)(H,41,42)(H,43,44)/b16-15+/t25-,27+,28+,31+/m1/s1

Standard InChI Key:  XDTNISVZIRJASF-WGPOSJAPSA-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: 739.80

Molecular Weight (Monoisotopic): 739.2523

AlogP: 1.69

#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: 3.59

CX Basic pKa: 4.38

CX LogP: -0.11

CX LogD: -5.58

Aromatic Rings: 3

Heavy Atoms: 52

QED Weighted: 0.11

Np Likeness Score: 0.03

References

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

Source

Source(1):

• BindingDB Database