2-hydroxy-6-(2-(2-phenylbenzo[d]oxazol-6-yl)ethyl)benzoic acid

ID: ALA2206367

Chembl Id: CHEMBL2206367

PubChem CID: 66560520

Max Phase: Preclinical

Molecular Formula: C22H17NO4

Molecular Weight: 359.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1c(O)cccc1CCc1ccc2nc(-c3ccccc3)oc2c1

Standard InChI:  InChI=1S/C22H17NO4/c24-18-8-4-7-15(20(18)22(25)26)11-9-14-10-12-17-19(13-14)27-21(23-17)16-5-2-1-3-6-16/h1-8,10,12-13,24H,9,11H2,(H,25,26)

Standard InChI Key:  KASOOKAZJOIQDZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2206367

   2-Hydroxy-6-[2-(2-phenyl-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: 359.38

Molecular Weight (Monoisotopic): 359.1158

AlogP: 4.68

#Rotatable Bonds: 5

Polar Surface Area: 83.56

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.63

CX Basic pKa: 0.31

CX LogP: 5.89

CX LogD: 2.38

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.54

Np Likeness Score: -0.28

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