ID: ALA3983710

Max Phase: Preclinical

Molecular Formula: C28H27IN3O8P

Molecular Weight: 691.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H](NC(=O)C(=O)Nc1ccccc1I)C(=O)N[C@@H](CC(=O)O)C(=O)COP(=O)(c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C28H27IN3O8P/c1-18(30-27(37)28(38)31-22-15-9-8-14-21(22)29)26(36)32-23(16-25(34)35)24(33)17-40-41(39,19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-15,18,23H,16-17H2,1H3,(H,30,37)(H,31,38)(H,32,36)(H,34,35)/t18-,23-/m0/s1

Standard InChI Key:  ABSCBYOPJXYYGS-MBSDFSHPSA-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: 691.41

Molecular Weight (Monoisotopic): 691.0580

AlogP: 2.21

#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: 4.19

CX LogD: 0.81

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.13

Np Likeness Score: -0.55

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