1-(4-(4-Chlorophenyl)thiazol-2-yl)-3-(2,5 dichlorothiophen-3-yl)-5-(4-fluoro-phenyl)-4,5-dihydro-1H-pyrazole

ID: ALA2313036

Chembl Id: CHEMBL2313036

PubChem CID: 71508487

Max Phase: Preclinical

Molecular Formula: C22H13Cl3FN3S2

Molecular Weight: 508.86

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1ccc(C2CC(c3cc(Cl)sc3Cl)=NN2c2nc(-c3ccc(Cl)cc3)cs2)cc1

Standard InChI:  InChI=1S/C22H13Cl3FN3S2/c23-14-5-1-12(2-6-14)18-11-30-22(27-18)29-19(13-3-7-15(26)8-4-13)10-17(28-29)16-9-20(24)31-21(16)25/h1-9,11,19H,10H2

Standard InChI Key:  ADPDUVSLLYZPDG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2313036

   4-(4-Chlorophenyl)-2-[5-(2,5-dichlorothiophen-3-yl)-3-(4-fluorophenyl)-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: 508.86

Molecular Weight (Monoisotopic): 506.9601

AlogP: 8.33

#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: 2.77

CX LogP: 8.86

CX LogD: 8.86

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.28

Np Likeness Score: -2.00

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