(3S)-3-((2S)-3-methyl-2-(2-oxo-2-(2,3,3a,7a-tetrahydro-1H-inden-5-ylamino)acetamido)butanamido)-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

ID: ALA3981787

Chembl Id: CHEMBL3981787

PubChem CID: 134157822

Max Phase: Preclinical

Molecular Formula: C27H29F4N3O7

Molecular Weight: 583.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)[C@H](NC(=O)C(=O)NC1=CC2CCCC2C=C1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F

Standard InChI:  InChI=1S/C27H29F4N3O7/c1-12(2)23(34-27(40)26(39)32-15-7-6-13-4-3-5-14(13)8-15)25(38)33-18(10-20(36)37)19(35)11-41-24-21(30)16(28)9-17(29)22(24)31/h6-9,12-14,18,23H,3-5,10-11H2,1-2H3,(H,32,39)(H,33,38)(H,34,40)(H,36,37)/t13?,14?,18-,23-/m0/s1

Standard InChI Key:  LRVYGOURMARVNX-ZBBXJCQISA-N

Alternative Forms

1. Parent:

   

   ALA3981787

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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: 583.53

Molecular Weight (Monoisotopic): 583.1942

AlogP: 2.28

#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: 3.68

CX Basic pKa: ┄

CX LogP: 2.56

CX LogD: -0.75

Aromatic Rings: 1

Heavy Atoms: 41

QED Weighted: 0.18

Np Likeness Score: -0.07

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