(E)-4-chloro-2-methoxy-6-(2-(naphthalen-2-yl)vinyl)benzoic acid

ID: ALA4435033

Chembl Id: CHEMBL4435033

PubChem CID: 71567904

Max Phase: Preclinical

Molecular Formula: C20H15ClO3

Molecular Weight: 338.79

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(Cl)cc(/C=C/c2ccc3ccccc3c2)c1C(=O)O

Standard InChI:  InChI=1S/C20H15ClO3/c1-24-18-12-17(21)11-16(19(18)20(22)23)9-7-13-6-8-14-4-2-3-5-15(14)10-13/h2-12H,1H3,(H,22,23)/b9-7+

Standard InChI Key:  KQSZZXFMEVMBHP-VQHVLOKHSA-N

Alternative Forms

1. Parent:

   

   ALA4435033

   4-chloro-2-methoxy-6-[(E)-2-naphthalen-2-ylethenyl]benzoic 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: 338.79

Molecular Weight (Monoisotopic): 338.0710

AlogP: 5.37

#Rotatable Bonds: 4

Polar Surface Area: 46.53

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.44

CX Basic pKa: ┄

CX LogP: 5.41

CX LogD: 2.02

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.65

Np Likeness Score: -0.11

References

1.  (2018)  Inhibitors of sox18 protein activity for treating angiogenesis- and/or lymphangiogenesis-related diseases, 

Source

Source(1):

• Patent Bioactivity Data