3-(2-(2-(4-methoxyphenyl)benzo[d]oxazol-6-yl)ethyl)benzoic acid

ID: ALA2206366

Chembl Id: CHEMBL2206366

PubChem CID: 66560522

Max Phase: Preclinical

Molecular Formula: C23H19NO4

Molecular Weight: 373.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2nc3ccc(CCc4cccc(C(=O)O)c4)cc3o2)cc1

Standard InChI:  InChI=1S/C23H19NO4/c1-27-19-10-8-17(9-11-19)22-24-20-12-7-16(14-21(20)28-22)6-5-15-3-2-4-18(13-15)23(25)26/h2-4,7-14H,5-6H2,1H3,(H,25,26)

Standard InChI Key:  WHFIIWAJYMAREI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2206366

   3-[2-[2-(4-Methoxyphenyl)-1,3-benzoxazol-6-yl]ethyl]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: 373.41

Molecular Weight (Monoisotopic): 373.1314

AlogP: 4.99

#Rotatable Bonds: 6

Polar Surface Area: 72.56

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.07

CX Basic pKa: 0.37

CX LogP: 5.38

CX LogD: 2.26

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.52

Np Likeness Score: -0.70

References

1. Wisastra R, Ghizzoni M, Boltjes A, Haisma HJ, Dekker FJ..  (2012)  Anacardic acid derived salicylates are inhibitors or activators of lipoxygenases.,  20  (16): [PMID:22789707] [10.1016/j.bmc.2012.06.019]

Source

Source(1):

• Scientific Literature