2-hydroxy-6-(2-(naphthalen-2-yl)ethyl)benzoic acid

ID: ALA2334661

Chembl Id: CHEMBL2334661

Cas Number: 365542-77-4

PubChem CID: 46735335

Max Phase: Preclinical

Molecular Formula: C19H16O3

Molecular Weight: 292.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1c(O)cccc1CCc1ccc2ccccc2c1

Standard InChI:  InChI=1S/C19H16O3/c20-17-7-3-6-15(18(17)19(21)22)11-9-13-8-10-14-4-1-2-5-16(14)12-13/h1-8,10,12,20H,9,11H2,(H,21,22)

Standard InChI Key:  GGVFBUYNEPBFQT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2334661

   2-Hydroxy-6-(2-naphthalen-2-yl-ethyl)-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: 292.33

Molecular Weight (Monoisotopic): 292.1099

AlogP: 4.03

#Rotatable Bonds: 4

Polar Surface Area: 57.53

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.63

CX Basic pKa:

CX LogP: 5.50

CX LogD: 2.00

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.76

Np Likeness Score: 0.42

References

1. Mamidyala SK, Ramu S, Huang JX, Robertson AA, Cooper MA..  (2013)  Efficient synthesis of anacardic acid analogues and their antibacterial activities.,  23  (6): [PMID:23416004] [10.1016/j.bmcl.2013.01.074]

2.  (2018)  Inhibitors of sox18 protein activity for treating angiogenesis- and/or lymphangiogenesis-related diseases, 

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data