ID: ALA3961549

Max Phase: Preclinical

Molecular Formula: C28H25Cl2N3O8

Molecular Weight: 602.43

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)COC(=O)c1c(Cl)cccc1Cl

Standard InChI:  InChI=1S/C28H25Cl2N3O8/c1-15(32-27(39)26(38)31-13-17-8-4-7-16-6-2-3-9-18(16)17)25(37)33-21(12-23(35)36)22(34)14-41-28(40)24-19(29)10-5-11-20(24)30/h2-11,15,21H,12-14H2,1H3,(H,31,38)(H,32,39)(H,33,37)(H,35,36)/t15-,21-/m0/s1

Standard InChI Key:  GOKIOWHGQQDARQ-BTYIYWSLSA-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: 602.43

Molecular Weight (Monoisotopic): 601.1019

AlogP: 2.65

#Rotatable Bonds: 11

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: 3.66

CX Basic pKa:

CX LogP: 3.37

CX LogD: 0.05

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.19

Np Likeness Score: -0.75

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