5-Chloro-3-[1-[4-(4-chloro-phenyl)-thiazol-2-yl]-5-(4-dimethylamino-phenyl)-4,5-dihydro-1H-pyrazol-3-yl]-thiophene-2-sulfonamide

ID: ALA2313041

Chembl Id: CHEMBL2313041

PubChem CID: 71508531

Max Phase: Preclinical

Molecular Formula: C24H21Cl2N5O2S3

Molecular Weight: 578.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(C2CC(c3cc(Cl)sc3S(N)(=O)=O)=NN2c2nc(-c3ccc(Cl)cc3)cs2)cc1

Standard InChI:  InChI=1S/C24H21Cl2N5O2S3/c1-30(2)17-9-5-15(6-10-17)21-12-19(18-11-22(26)35-23(18)36(27,32)33)29-31(21)24-28-20(13-34-24)14-3-7-16(25)8-4-14/h3-11,13,21H,12H2,1-2H3,(H2,27,32,33)

Standard InChI Key:  ZURKKZUBCSLQKP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2313041

   5-Chloro-3-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[4-(dimethylamino)phenyl]-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: 578.57

Molecular Weight (Monoisotopic): 577.0234

AlogP: 6.25

#Rotatable Bonds: 6

Polar Surface Area: 91.89

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.90

CX Basic pKa: 4.83

CX LogP: 6.83

CX LogD: 6.72

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.29

Np Likeness Score: -1.79

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