ID: ALA3976524

Max Phase: Preclinical

Molecular Formula: C32H33N3O10

Molecular Weight: 619.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C=C/OC(=O)Oc1ccc(OCC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)C(=O)Nc2cccc3ccccc23)C(C)C)cc1

Standard InChI:  InChI=1S/C32H33N3O10/c1-4-16-43-32(42)45-22-14-12-21(13-15-22)44-18-26(36)25(17-27(37)38)34-29(39)28(19(2)3)35-31(41)30(40)33-24-11-7-9-20-8-5-6-10-23(20)24/h4-16,19,25,28H,17-18H2,1-3H3,(H,33,40)(H,34,39)(H,35,41)(H,37,38)/b16-4+/t25-,28-/m0/s1

Standard InChI Key:  VJNOWWSHWOXTFM-ATPOQDSBSA-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: 619.63

Molecular Weight (Monoisotopic): 619.2166

AlogP: 3.58

#Rotatable Bonds: 13

Polar Surface Area: 186.43

Molecular Species: ACID

HBA: 9

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.80

CX Basic pKa:

CX LogP: 4.30

CX LogD: 1.04

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.10

Np Likeness Score: -0.35

References

1.  (2007)  C-terminal modified oxamyl dipeptides as inhibitors of the ICE/ced-3 family of cysteine proteases, 

Source

Source(1):

• Patent Bioactivity Data