ID: ALA3947447

Max Phase: Preclinical

Molecular Formula: C26H25F4N3O7

Molecular Weight: 567.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H](NC(=O)C(=O)Nc1cccc2c1CCCC2)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F

Standard InChI:  InChI=1S/C26H25F4N3O7/c1-12(31-25(38)26(39)32-17-8-4-6-13-5-2-3-7-14(13)17)24(37)33-18(10-20(35)36)19(34)11-40-23-21(29)15(27)9-16(28)22(23)30/h4,6,8-9,12,18H,2-3,5,7,10-11H2,1H3,(H,31,38)(H,32,39)(H,33,37)(H,35,36)/t12-,18-/m0/s1

Standard InChI Key:  ACQCJOAMWDUQFF-SGTLLEGYSA-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: 567.49

Molecular Weight (Monoisotopic): 567.1629

AlogP: 2.17

#Rotatable Bonds: 10

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: 3.33

CX LogD: -0.05

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.20

Np Likeness Score: -0.86

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