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

ID: ALA4450783

Chembl Id: CHEMBL4450783

PubChem CID: 71567905

Max Phase: Preclinical

Molecular Formula: C21H18O3

Molecular Weight: 318.37

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C21H18O3/c1-14-11-18(20(21(22)23)19(12-14)24-2)10-8-15-7-9-16-5-3-4-6-17(16)13-15/h3-13H,1-2H3,(H,22,23)/b10-8+

Standard InChI Key:  CXLHZXVUOKUFRF-CSKARUKUSA-N

Alternative Forms

1. Parent:

   

   ALA4450783

   2-methoxy-4-methyl-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: 318.37

Molecular Weight (Monoisotopic): 318.1256

AlogP: 5.03

#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: 3.65

CX Basic pKa: ┄

CX LogP: 5.32

CX LogD: 1.99

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.69

Np Likeness Score: 0.19

References

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

Source

Source(1):

• Patent Bioactivity Data