4-(1-(4-(4-Chlorophenyl)thiazol-2-yl)-3-(2,5-dichlorothiophen-3-yl)-4,5-dihydro-1H-pyrazol-5-yl)-N,N-dimethylbenzenamine

ID: ALA2313039

Chembl Id: CHEMBL2313039

PubChem CID: 71508529

Max Phase: Preclinical

Molecular Formula: C24H19Cl3N4S2

Molecular Weight: 533.94

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(C2CC(c3cc(Cl)sc3Cl)=NN2c2nc(-c3ccc(Cl)cc3)cs2)cc1

Standard InChI:  InChI=1S/C24H19Cl3N4S2/c1-30(2)17-9-5-15(6-10-17)21-12-19(18-11-22(26)33-23(18)27)29-31(21)24-28-20(13-32-24)14-3-7-16(25)8-4-14/h3-11,13,21H,12H2,1-2H3

Standard InChI Key:  CYNFVXWBWLUEHB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2313039

   4-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-(2,5-dichlorothiophen-3-yl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline

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: 533.94

Molecular Weight (Monoisotopic): 532.0117

AlogP: 8.25

#Rotatable Bonds: 5

Polar Surface Area: 31.73

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 4.84

CX LogP: 8.82

CX LogD: 8.82

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.26

Np Likeness Score: -1.86

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