ID: ALA3928643

Max Phase: Preclinical

Molecular Formula: C24H23Cl2N3O8

Molecular Weight: 552.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H](NC(=O)C(=O)NCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c1c(Cl)cccc1Cl

Standard InChI:  InChI=1S/C24H23Cl2N3O8/c1-13(28-23(35)22(34)27-11-14-6-3-2-4-7-14)21(33)29-17(10-19(31)32)18(30)12-37-24(36)20-15(25)8-5-9-16(20)26/h2-9,13,17H,10-12H2,1H3,(H,27,34)(H,28,35)(H,29,33)(H,31,32)/t13-,17-/m0/s1

Standard InChI Key:  VUTPSTRRGSVYGS-GUYCJALGSA-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: 552.37

Molecular Weight (Monoisotopic): 551.0862

AlogP: 1.50

#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: 2.38

CX LogD: -0.94

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.24

Np Likeness Score: -0.76

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