3-hydroxy-7-phenyl-2-naphthoic acid

ID: ALA4438845

Chembl Id: CHEMBL4438845

PubChem CID: 23558362

Max Phase: Preclinical

Molecular Formula: C17H12O3

Molecular Weight: 264.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1cc2cc(-c3ccccc3)ccc2cc1O

Standard InChI:  InChI=1S/C17H12O3/c18-16-10-13-7-6-12(11-4-2-1-3-5-11)8-14(13)9-15(16)17(19)20/h1-10,18H,(H,19,20)

Standard InChI Key:  NNSQHMPMHZAEPG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4438845

   3-Hydroxy-7-phenylnaphthalene-2-carboxylic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 264.28

Molecular Weight (Monoisotopic): 264.0786

AlogP: 3.91

#Rotatable Bonds: 2

Polar Surface Area: 57.53

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.69

CX Basic pKa: ┄

CX LogP: 4.61

CX LogD: 1.11

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.74

Np Likeness Score: 0.05

References

1. Irvine MW, Fang G, Sapkota K, Burnell ES, Volianskis A, Costa BM, Culley G, Collingridge GL, Monaghan DT, Jane DE..  (2019)  Investigation of the structural requirements for N-methyl-D-aspartate receptor positive and negative allosteric modulators based on 2-naphthoic acid.,  164  [PMID:30622023] [10.1016/j.ejmech.2018.12.054]

Source

Source(1):

• Scientific Literature