(S)-3-((S)-3-methyl-2-(2-oxo-2-(perfluoropyridin-4-ylamino)acetamido)butanamido)-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

ID: ALA3950285

Chembl Id: CHEMBL3950285

PubChem CID: 134147503

Max Phase: Preclinical

Molecular Formula: C23H18F8N4O7

Molecular Weight: 614.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)[C@H](NC(=O)C(=O)Nc1c(F)c(F)nc(F)c1F)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F

Standard InChI:  InChI=1S/C23H18F8N4O7/c1-6(2)16(33-22(40)23(41)34-17-14(28)19(30)35-20(31)15(17)29)21(39)32-9(4-11(37)38)10(36)5-42-18-12(26)7(24)3-8(25)13(18)27/h3,6,9,16H,4-5H2,1-2H3,(H,32,39)(H,33,40)(H,37,38)(H,34,35,41)/t9-,16-/m0/s1

Standard InChI Key:  ZJEAAPUACVGAGQ-FVMDXXJSSA-N

Alternative Forms

1. Parent:

   

   ALA3950285

   ---

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

Calculated Properties

Molecular Weight: 614.40

Molecular Weight (Monoisotopic): 614.1048

AlogP: 1.88

#Rotatable Bonds: 11

Polar Surface Area: 163.79

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.68

CX Basic pKa: ┄

CX LogP: 2.90

CX LogD: -0.44

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.13

Np Likeness Score: -0.64

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