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

ID: ALA5276096

Chembl Id: CHEMBL5276096

Max Phase: Preclinical

Molecular Formula: C30H23N3O6S

Molecular Weight: 553.60

Names and Identifiers

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

Standard InChI:  InChI=1S/C30H23N3O6S/c1-38-27-19-20(12-17-26(27)39-30(35)22-10-6-3-7-11-22)18-25-29(34)33(28(32-25)21-8-4-2-5-9-21)23-13-15-24(16-14-23)40(31,36)37/h2-19H,1H3,(H2,31,36,37)/b25-18-

Standard InChI Key:  UAPDIEQHDVVWQH-BWAHOGKJSA-N

Alternative Forms

1. Parent:

   

   ALA5276096

   ---

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: 553.60

Molecular Weight (Monoisotopic): 553.1308

AlogP: 4.40

#Rotatable Bonds: 7

Polar Surface Area: 128.36

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.13

CX Basic pKa: ┄

CX LogP: 4.87

CX LogD: 4.87

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.21

Np Likeness Score: -0.93

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