2,4-dimethoxy-6-(2-(naphthalen-2-yl)ethyl)benzoic acid

ID: ALA4579257

Chembl Id: CHEMBL4579257

PubChem CID: 155565483

Max Phase: Preclinical

Molecular Formula: C21H20O4

Molecular Weight: 336.39

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C21H20O4/c1-24-18-12-17(20(21(22)23)19(13-18)25-2)10-8-14-7-9-15-5-3-4-6-16(15)11-14/h3-7,9,11-13H,8,10H2,1-2H3,(H,22,23)

Standard InChI Key:  QJWSTSXRELWVSI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4579257

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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: 336.39

Molecular Weight (Monoisotopic): 336.1362

AlogP: 4.34

#Rotatable Bonds: 6

Polar Surface Area: 55.76

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.87

CX Basic pKa: ┄

CX LogP: 4.84

CX LogD: 1.61

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.73

Np Likeness Score: 0.35

References

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

Source

Source(1):

• Patent Bioactivity Data