3-(2-(Benzylthio)-5-chlorothiophen-3-yl)-1-(4-(4-chlorophenyl)thiazol-2-yl)-5-(4-fluorophenyl)-4,5-dihydro-1Hpyrazole

ID: ALA2313037

Chembl Id: CHEMBL2313037

PubChem CID: 71508488

Max Phase: Preclinical

Molecular Formula: C29H20Cl2FN3S3

Molecular Weight: 596.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1ccc(C2CC(c3cc(Cl)sc3SCc3ccccc3)=NN2c2nc(-c3ccc(Cl)cc3)cs2)cc1

Standard InChI:  InChI=1S/C29H20Cl2FN3S3/c30-21-10-6-19(7-11-21)25-17-37-29(33-25)35-26(20-8-12-22(32)13-9-20)15-24(34-35)23-14-27(31)38-28(23)36-16-18-4-2-1-3-5-18/h1-14,17,26H,15-16H2

Standard InChI Key:  ZXZRUSJVPRADSQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2313037

   2-[5-(2-Benzylsulfanyl-5-chlorothiophen-3-yl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-chlorophenyl)-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: 596.60

Molecular Weight (Monoisotopic): 595.0180

AlogP: 9.97

#Rotatable Bonds: 7

Polar Surface Area: 28.49

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 3.40

CX LogP: 10.50

CX LogD: 10.50

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.18

Np Likeness Score: -1.83

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