[2-(N-phenylanilino)-4-(p-tolyl)thiazol-5-yl]-(2-thienyl)methanone

ID: ALA5282397

Chembl Id: CHEMBL5282397

Max Phase: Preclinical

Molecular Formula: C27H20N2OS2

Molecular Weight: 452.60

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2nc(N(c3ccccc3)c3ccccc3)sc2C(=O)c2cccs2)cc1

Standard InChI:  InChI=1S/C27H20N2OS2/c1-19-14-16-20(17-15-19)24-26(25(30)23-13-8-18-31-23)32-27(28-24)29(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-18H,1H3

Standard InChI Key:  FWGZRKOIYICETM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5282397

   ---

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: 452.60

Molecular Weight (Monoisotopic): 452.1017

AlogP: 7.88

#Rotatable Bonds: 6

Polar Surface Area: 33.20

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 8.69

CX LogD: 8.69

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.25

Np Likeness Score: -1.30

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]

2. 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