[4-[(Z)-[5-oxo-2-phenyl-1-(4-sulfamoylphenyl)imidazol-4-ylidene]methyl]phenyl] benzoate

ID: ALA5271705

Chembl Id: CHEMBL5271705

Max Phase: Preclinical

Molecular Formula: C29H21N3O5S

Molecular Weight: 523.57

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)c1ccc(N2C(=O)/C(=C/c3ccc(OC(=O)c4ccccc4)cc3)N=C2c2ccccc2)cc1

Standard InChI:  InChI=1S/C29H21N3O5S/c30-38(35,36)25-17-13-23(14-18-25)32-27(21-7-3-1-4-8-21)31-26(28(32)33)19-20-11-15-24(16-12-20)37-29(34)22-9-5-2-6-10-22/h1-19H,(H2,30,35,36)/b26-19-

Standard InChI Key:  AJWUYNHPDSBHFO-XHPQRKPJSA-N

Alternative Forms

1. Parent:

   

   ALA5271705

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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: 523.57

Molecular Weight (Monoisotopic): 523.1202

AlogP: 4.39

#Rotatable Bonds: 6

Polar Surface Area: 119.13

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.13

CX Basic pKa: ┄

CX LogP: 5.03

CX LogD: 5.03

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.23

Np Likeness Score: -1.04

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