2-(3'-(3-phenylpropanamido)-[1,1'-biphenyl]-4-yl)acetic acid

ID: ALA3740493

Chembl Id: CHEMBL3740493

PubChem CID: 127041072

Max Phase: Preclinical

Molecular Formula: C22H19NO4

Molecular Weight: 361.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)Cc1ccc(-c2cccc(NC(=O)OCc3ccccc3)c2)cc1

Standard InChI:  InChI=1S/C22H19NO4/c24-21(25)13-16-9-11-18(12-10-16)19-7-4-8-20(14-19)23-22(26)27-15-17-5-2-1-3-6-17/h1-12,14H,13,15H2,(H,23,26)(H,24,25)

Standard InChI Key:  OTIAORYBBUHGMR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3740493

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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: 361.40

Molecular Weight (Monoisotopic): 361.1314

AlogP: 4.73

#Rotatable Bonds: 6

Polar Surface Area: 75.63

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.38

CX Basic pKa: ┄

CX LogP: 4.84

CX LogD: 1.94

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.67

Np Likeness Score: -0.75

References

1. Castagna D, Duffy EL, Semaan D, Young LC, Pritchard JM, Macdonald SJF, Budd DC, Jamieson C, Watson AJB.  (2015)  Identification of a novel class of autotaxin inhibitors through cross-screening,  6  (6): [10.1039/C5MD00081E]

Source

Source(1):

• Scientific Literature