1-naphthyl-[4-(4-nitrophenyl)-2-(N-phenylanilino)thiazol-5-yl]methanone

ID: ALA5276738

Chembl Id: CHEMBL5276738

Max Phase: Preclinical

Molecular Formula: C32H21N3O3S

Molecular Weight: 527.61

Names and Identifiers

Canonical SMILES:  O=C(c1sc(N(c2ccccc2)c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)c1cccc2ccccc12

Standard InChI:  InChI=1S/C32H21N3O3S/c36-30(28-17-9-11-22-10-7-8-16-27(22)28)31-29(23-18-20-26(21-19-23)35(37)38)33-32(39-31)34(24-12-3-1-4-13-24)25-14-5-2-6-15-25/h1-21H

Standard InChI Key:  LGKLGEAOVKHAOQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5276738

   ---

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: 527.61

Molecular Weight (Monoisotopic): 527.1304

AlogP: 8.57

#Rotatable Bonds: 7

Polar Surface Area: 76.34

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 9.19

CX LogD: 9.19

Aromatic Rings: 6

Heavy Atoms: 39

QED Weighted: 0.12

Np Likeness Score: -1.05

References

1. Meshram MA, Bhise UO, Makhal PN, Kaki VR..  (2021)  Synthetically-tailored and nature-derived dual COX-2/5-LOX inhibitors: Structural aspects and SAR.,  225  [PMID:34479036] [10.1016/j.ejmech.2021.113804]

Source

Source(1):

• Scientific Literature