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

ID: ALA2334663

Chembl Id: CHEMBL2334663

PubChem CID: 71568033

Max Phase: Preclinical

Molecular Formula: C19H15ClO3

Molecular Weight: 326.78

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1c(O)cc(Cl)cc1CCc1ccc2ccccc2c1

Standard InChI:  InChI=1S/C19H15ClO3/c20-16-10-15(18(19(22)23)17(21)11-16)8-6-12-5-7-13-3-1-2-4-14(13)9-12/h1-5,7,9-11,21H,6,8H2,(H,22,23)

Standard InChI Key:  WQVBSWPJXCYLIR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2334663

   4-Chloro-2-hydroxy-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: 326.78

Molecular Weight (Monoisotopic): 326.0710

AlogP: 4.68

#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: 2.63

CX Basic pKa: ┄

CX LogP: 6.11

CX LogD: 2.60

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.73

Np Likeness Score: 0.23

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