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

ID: ALA4449537

Chembl Id: CHEMBL4449537

PubChem CID: 71568031

Max Phase: Preclinical

Molecular Formula: C20H16O3

Molecular Weight: 304.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(O)c(C(=O)O)c(/C=C/c2ccc3ccccc3c2)c1

Standard InChI:  InChI=1S/C20H16O3/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/h2-12,21H,1H3,(H,22,23)/b9-7+

Standard InChI Key:  BKDMHDPUNSRQJE-VQHVLOKHSA-N

Alternative Forms

1. Parent:

   

   ALA4449537

   2-hydroxy-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: 304.35

Molecular Weight (Monoisotopic): 304.1099

AlogP: 4.72

#Rotatable Bonds: 3

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: 2.71

CX Basic pKa: ┄

CX LogP: 5.82

CX LogD: 2.32

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.69

Np Likeness Score: 0.41

References

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

Source

Source(1):

• Patent Bioactivity Data