(S)-2-(6-([1,1'-Biphenyl]-4-yl)-2-oxohexanamido)-3-methylbutanoic acid

ID: ALA3770773

Chembl Id: CHEMBL3770773

PubChem CID: 127025684

Max Phase: Preclinical

Molecular Formula: C23H27NO4

Molecular Weight: 381.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)[C@H](NC(=O)C(=O)CCCCc1ccc(-c2ccccc2)cc1)C(=O)O

Standard InChI:  InChI=1S/C23H27NO4/c1-16(2)21(23(27)28)24-22(26)20(25)11-7-6-8-17-12-14-19(15-13-17)18-9-4-3-5-10-18/h3-5,9-10,12-16,21H,6-8,11H2,1-2H3,(H,24,26)(H,27,28)/t21-/m0/s1

Standard InChI Key:  PPXVKNOIWOPWFE-NRFANRHFSA-N

Alternative Forms

1. Parent:

   

   ALA3770773

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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: 381.47

Molecular Weight (Monoisotopic): 381.1940

AlogP: 3.86

#Rotatable Bonds: 10

Polar Surface Area: 83.47

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.96

CX Basic pKa: ┄

CX LogP: 5.23

CX LogD: 2.05

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.48

Np Likeness Score: -0.02

References

1. Vasilakaki S, Barbayianni E, Leonis G, Papadopoulos MG, Mavromoustakos T, Gelb MH, Kokotos G..  (2016)  Development of a potent 2-oxoamide inhibitor of secreted phospholipase A2 guided by molecular docking calculations and molecular dynamics simulations.,  24  (8): [PMID:26970660] [10.1016/j.bmc.2016.02.040]

Source

Source(1):

• Scientific Literature