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

ID: ALA2334662

Chembl Id: CHEMBL2334662

PubChem CID: 71568032

Max Phase: Preclinical

Molecular Formula: C20H18O4

Molecular Weight: 322.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(O)c(C(=O)O)c(CCc2ccc3ccccc3c2)c1

Standard InChI:  InChI=1S/C20H18O4/c1-24-17-11-16(19(20(22)23)18(21)12-17)9-7-13-6-8-14-4-2-3-5-15(14)10-13/h2-6,8,10-12,21H,7,9H2,1H3,(H,22,23)

Standard InChI Key:  IWNNQMBHKDWYJC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2334662

   2-Hydroxy-4-methoxy-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: 322.36

Molecular Weight (Monoisotopic): 322.1205

AlogP: 4.04

#Rotatable Bonds: 5

Polar Surface Area: 66.76

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.93

CX Basic pKa: ┄

CX LogP: 5.35

CX LogD: 1.86

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.74

Np Likeness Score: 0.60

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