ID: ALA3960740

Max Phase: Preclinical

Molecular Formula: C33H34F3N4O8P

Molecular Weight: 702.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H](NC(=O)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)COP(=O)(c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C33H34F3N4O8P/c1-21(37-31(45)32(46)38-25-18-22(33(34,35)36)14-15-27(25)40-16-8-9-17-40)30(44)39-26(19-29(42)43)28(41)20-48-49(47,23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-7,10-15,18,21,26H,8-9,16-17,19-20H2,1H3,(H,37,45)(H,38,46)(H,39,44)(H,42,43)/t21-,26-/m0/s1

Standard InChI Key:  YLVTVASIGAVYHO-LVXARBLLSA-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: 702.62

Molecular Weight (Monoisotopic): 702.2066

AlogP: 3.22

#Rotatable Bonds: 13

Polar Surface Area: 171.21

Molecular Species: ACID

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.71

CX Basic pKa: 3.06

CX LogP: 4.21

CX LogD: 1.29

Aromatic Rings: 3

Heavy Atoms: 49

QED Weighted: 0.15

Np Likeness Score: -0.85

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