5-Chloro-3-{5-(4-chloro-phenyl)-1-[4-(4-chloro-phenyl)-thiazol-2-yl]-4,5-dihydro-1H-pyrazol-3-yl}-thiophene-2-sulfona-mide

ID: ALA2313035

Chembl Id: CHEMBL2313035

PubChem CID: 71508486

Max Phase: Preclinical

Molecular Formula: C22H15Cl3N4O2S3

Molecular Weight: 569.95

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)c1sc(Cl)cc1C1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(c2ccc(Cl)cc2)C1

Standard InChI:  InChI=1S/C22H15Cl3N4O2S3/c23-14-5-1-12(2-6-14)18-11-32-22(27-18)29-19(13-3-7-15(24)8-4-13)10-17(28-29)16-9-20(25)33-21(16)34(26,30)31/h1-9,11,19H,10H2,(H2,26,30,31)

Standard InChI Key:  CVJRTZXCDUIDJE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2313035

   5-Chloro-3-[3-(4-chlorophenyl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-5-yl]thiophene-2-sulfonamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 569.95

Molecular Weight (Monoisotopic): 567.9423

AlogP: 6.83

#Rotatable Bonds: 5

Polar Surface Area: 88.65

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.90

CX Basic pKa: 2.43

CX LogP: 7.32

CX LogD: 7.22

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.29

Np Likeness Score: -1.65

References

1. Mandawad GG, Dawane BS, Beedkar SD, Khobragade CN, Yemul OS..  (2013)  Trisubstituted thiophene analogues of 1-thiazolyl-2-pyrazoline, super oxidase inhibitors and free radical scavengers.,  21  (1): [PMID:23177727] [10.1016/j.bmc.2012.09.060]

Source

Source(1):

• Scientific Literature