ID: ALA3966591

Max Phase: Preclinical

Molecular Formula: C27H23F4N3O7

Molecular Weight: 577.49

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)COc1c(F)c(F)cc(F)c1F

Standard InChI:  InChI=1S/C27H23F4N3O7/c1-13(33-27(40)26(39)32-11-15-7-4-6-14-5-2-3-8-16(14)15)25(38)34-19(10-21(36)37)20(35)12-41-24-22(30)17(28)9-18(29)23(24)31/h2-9,13,19H,10-12H2,1H3,(H,32,39)(H,33,40)(H,34,38)(H,36,37)/t13-,19-/m0/s1

Standard InChI Key:  CSUJUVXXFCVRHL-DJJJIMSYSA-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: 577.49

Molecular Weight (Monoisotopic): 577.1472

AlogP: 2.12

#Rotatable Bonds: 11

Polar Surface Area: 150.90

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.51

CX Basic pKa:

CX LogP: 2.57

CX LogD: -0.80

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.15

Np Likeness Score: -0.83

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