2-hydroxy-4-methyl-6-(2-(naphthalen-2-yl)ethyl)benzoic acid

ID: ALA2334664

Chembl Id: CHEMBL2334664

PubChem CID: 71568034

Max Phase: Preclinical

Molecular Formula: C20H18O3

Molecular Weight: 306.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(O)c(C(=O)O)c(CCc2ccc3ccccc3c2)c1

Standard InChI:  InChI=1S/C20H18O3/c1-13-10-17(19(20(22)23)18(21)11-13)9-7-14-6-8-15-4-2-3-5-16(15)12-14/h2-6,8,10-12,21H,7,9H2,1H3,(H,22,23)

Standard InChI Key:  PNHWYPYFYSIINE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2334664

   2-Hydroxy-4-methyl-6-(2-naphthalen-2-ylethyl)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: 306.36

Molecular Weight (Monoisotopic): 306.1256

AlogP: 4.34

#Rotatable Bonds: 4

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: 2.83

CX Basic pKa: ┄

CX LogP: 6.02

CX LogD: 2.52

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.75

Np Likeness Score: 0.49

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