4-[(4Z)-4-[(4-benzoyloxy-3-methoxy-phenyl)methylene]-5-oxo-2-phenyl-imidazol-1-yl]benzoic acid

ID: ALA5286217

Chembl Id: CHEMBL5286217

Max Phase: Preclinical

Molecular Formula: C31H22N2O6

Molecular Weight: 518.53

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C2\N=C(c3ccccc3)N(c3ccc(C(=O)O)cc3)C2=O)ccc1OC(=O)c1ccccc1

Standard InChI:  InChI=1S/C31H22N2O6/c1-38-27-19-20(12-17-26(27)39-31(37)23-10-6-3-7-11-23)18-25-29(34)33(24-15-13-22(14-16-24)30(35)36)28(32-25)21-8-4-2-5-9-21/h2-19H,1H3,(H,35,36)/b25-18-

Standard InChI Key:  NTESWYRKYSNDOQ-BWAHOGKJSA-N

Alternative Forms

1. Parent:

   

   ALA5286217

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 518.53

Molecular Weight (Monoisotopic): 518.1478

AlogP: 5.45

#Rotatable Bonds: 7

Polar Surface Area: 105.50

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.05

CX Basic pKa: ┄

CX LogP: 5.92

CX LogD: 2.79

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.20

Np Likeness Score: -0.59

References

1. Ahmadi M, Bekeschus S, Weltmann KD, von Woedtke T, Wende K..  (2022)  Non-steroidal anti-inflammatory drugs: recent advances in the use of synthetic COX-2 inhibitors.,  13  (5.0): [PMID:35685617] [10.1039/d1md00280e]

Source

Source(1):

• Scientific Literature