5-(4-Chlorophenyl)-1-(4-(4-chlorophenyl)thiazol-2-yl)-3-(2,5-dichlorothioph-en-3-yl)-4,5-dihydro-1H-pyrazole

ID: ALA2313033

Chembl Id: CHEMBL2313033

PubChem CID: 71508437

Max Phase: Preclinical

Molecular Formula: C22H13Cl4N3S2

Molecular Weight: 525.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1ccc(-c2csc(N3N=C(c4cc(Cl)sc4Cl)CC3c3ccc(Cl)cc3)n2)cc1

Standard InChI:  InChI=1S/C22H13Cl4N3S2/c23-14-5-1-12(2-6-14)18-11-30-22(27-18)29-19(13-3-7-15(24)8-4-13)10-17(28-29)16-9-20(25)31-21(16)26/h1-9,11,19H,10H2

Standard InChI Key:  OIHZDLSMYLNRJK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2313033

   4-(4-Chlorophenyl)-2-[3-(4-chlorophenyl)-5-(2,5-dichlorothiophen-3-yl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole

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: 525.31

Molecular Weight (Monoisotopic): 522.9305

AlogP: 8.84

#Rotatable Bonds: 4

Polar Surface Area: 28.49

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 2.78

CX LogP: 9.32

CX LogD: 9.32

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.27

Np Likeness Score: -1.71

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