2-(2-(2-fluorophenylamino)phenyl)acetic acid

ID: ALA427739

Chembl Id: CHEMBL427739

PubChem CID: 18546352

Max Phase: Preclinical

Molecular Formula: C14H12FNO2

Molecular Weight: 245.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)Cc1ccccc1Nc1ccccc1F

Standard InChI:  InChI=1S/C14H12FNO2/c15-11-6-2-4-8-13(11)16-12-7-3-1-5-10(12)9-14(17)18/h1-8,16H,9H2,(H,17,18)

Standard InChI Key:  DWKOQWOOVUATNI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA427739

   2-(2-(2-Fluorophenylamino)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: 245.25

Molecular Weight (Monoisotopic): 245.0852

AlogP: 3.20

#Rotatable Bonds: 4

Polar Surface Area: 49.33

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.28

CX Basic pKa: ┄

CX LogP: 3.19

CX LogD: 0.22

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.87

Np Likeness Score: -1.05

References

1. Blobaum AL, Marnett LJ..  (2007)  Molecular determinants for the selective inhibition of cyclooxygenase-2 by lumiracoxib.,  282  (22): [PMID:17434872] [10.1074/jbc.m609883200]

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]

3. Windsor MA, Valk PL, Xu S, Banerjee S, Marnett LJ..  (2013)  Exploring the molecular determinants of substrate-selective inhibition of cyclooxygenase-2 by lumiracoxib.,  23  (21): [PMID:24060487] [10.1016/j.bmcl.2013.08.097]

Source

Source(1):

• Scientific Literature