2-(3-phenoxyphenylamino)benzoic acid

ID: ALA3931520

Chembl Id: CHEMBL3931520

PubChem CID: 44521008

Max Phase: Preclinical

Molecular Formula: C19H15NO3

Molecular Weight: 305.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccccc1Nc1cccc(Oc2ccccc2)c1

Standard InChI:  InChI=1S/C19H15NO3/c21-19(22)17-11-4-5-12-18(17)20-14-7-6-10-16(13-14)23-15-8-2-1-3-9-15/h1-13,20H,(H,21,22)

Standard InChI Key:  ACFBDJYMPSIKOW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3931520

   2-(3-Phenoxyanilino)benzoic 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: 305.33

Molecular Weight (Monoisotopic): 305.1052

AlogP: 4.92

#Rotatable Bonds: 5

Polar Surface Area: 58.56

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.87

CX Basic pKa: ┄

CX LogP: 5.87

CX LogD: 2.64

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.70

Np Likeness Score: -0.85

References

1. Monteillier A, Loucif A, Omoto K, Stevens EB, Lainez S, Saintot PP, Cao L, Pryde DC..  (2016)  Investigation of the structure activity relationship of flufenamic acid derivatives at the human TRESK channel K2P18.1.,  26  (20): [PMID:27641472] [10.1016/j.bmcl.2016.09.020]

Source

Source(1):

• Scientific Literature