[2-(2-Chloro-phenoxy)-phenyl]-acetic acid

ID: ALA30038

Chembl Id: CHEMBL30038

Cas Number: 81682-40-8

PubChem CID: 15581854

Max Phase: Preclinical

Molecular Formula: C14H11ClO3

Molecular Weight: 262.69

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)Cc1ccccc1Oc1ccccc1Cl

Standard InChI:  InChI=1S/C14H11ClO3/c15-11-6-2-4-8-13(11)18-12-7-3-1-5-10(12)9-14(16)17/h1-8H,9H2,(H,16,17)

Standard InChI Key:  SYANOAWCBFRXNL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA30038

   2-(2-(2-Chlorophenoxy)phenyl)acetic acid

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: 262.69

Molecular Weight (Monoisotopic): 262.0397

AlogP: 3.76

#Rotatable Bonds: 4

Polar Surface Area: 46.53

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.74

CX Basic pKa: ┄

CX LogP: 3.72

CX LogD: 0.43

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.91

Np Likeness Score: -0.63

References

1. Atkinson DC, Godfrey KE, Meek B, Saville JF, Stillings MR..  (1983)  Substituted (2-phenoxyphenyl)acetic acids with antiinflammatory activity. 1.,  26  (10): [PMID:6620297] [10.1021/jm00364a004]

2. Sablone MR, Cesta MC, Moriconi A, Aramini A, Bizzarri C, Di Giacinto C, Di Bitondo R, Gloaguen I, Aschi M, Crucianelli M, Bertini R, Allegretti M..  (2009)  Structure-Activity Relationship of novel phenylacetic CXCR1 inhibitors.,  19  (15): [PMID:19560921] [10.1016/j.bmcl.2009.06.027]

Source

Source(1):

• Scientific Literature