ID: ALA3926784

Max Phase: Preclinical

Molecular Formula: C33H32N3O8P

Molecular Weight: 629.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H](NC(=O)C(=O)NCc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COP(=O)(c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C33H32N3O8P/c1-22(35-33(42)32(41)34-20-24-13-10-12-23-11-8-9-18-27(23)24)31(40)36-28(19-30(38)39)29(37)21-44-45(43,25-14-4-2-5-15-25)26-16-6-3-7-17-26/h2-18,22,28H,19-21H2,1H3,(H,34,41)(H,35,42)(H,36,40)(H,38,39)/t22-,28-/m0/s1

Standard InChI Key:  UYLOQGSFWYOIGW-DWACAAAGSA-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: 629.61

Molecular Weight (Monoisotopic): 629.1927

AlogP: 2.44

#Rotatable Bonds: 13

Polar Surface Area: 167.97

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.71

CX Basic pKa:

CX LogP: 3.82

CX LogD: 0.44

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.13

Np Likeness Score: -0.45

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