ID: ALA3927125

Max Phase: Preclinical

Molecular Formula: C32H38N3O8P

Molecular Weight: 623.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H](NC(=O)C(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](CC(=O)O)C(=O)COP(=O)(c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C32H38N3O8P/c1-20(33-30(40)31(41)35-32-16-21-12-22(17-32)14-23(13-21)18-32)29(39)34-26(15-28(37)38)27(36)19-43-44(42,24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-11,20-23,26H,12-19H2,1H3,(H,33,40)(H,34,39)(H,35,41)(H,37,38)/t20-,21?,22?,23?,26-,32?/m0/s1

Standard InChI Key:  JYCOKQSQAYKENG-BRVUZIAJSA-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: 623.64

Molecular Weight (Monoisotopic): 623.2397

AlogP: 2.05

#Rotatable Bonds: 12

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: 2.76

CX LogD: -0.62

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.21

Np Likeness Score: -0.26

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