ID: ALA3968852

Max Phase: Preclinical

Molecular Formula: C27H31Cl2N3O8

Molecular Weight: 596.46

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)COC(=O)c1c(Cl)cccc1Cl

Standard InChI:  InChI=1S/C27H31Cl2N3O8/c1-13(30-24(37)25(38)32-27-9-14-5-15(10-27)7-16(6-14)11-27)23(36)31-19(8-21(34)35)20(33)12-40-26(39)22-17(28)3-2-4-18(22)29/h2-4,13-16,19H,5-12H2,1H3,(H,30,37)(H,31,36)(H,32,38)(H,34,35)/t13-,14?,15?,16?,19-,27?/m0/s1

Standard InChI Key:  SLTSJDMMDKNHMN-CQHHIRSDSA-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: 596.46

Molecular Weight (Monoisotopic): 595.1488

AlogP: 2.27

#Rotatable Bonds: 10

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: 2.75

CX LogD: -0.57

Aromatic Rings: 1

Heavy Atoms: 40

QED Weighted: 0.24

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