3-{5-(2-Butyl-5-chloro-3H-imidazol-4-yl)-1-[4-(4-chlorophenyl)-thiazol-2-yl]-4,5-dihydro-1H-pyrazol-3-yl}-5-chlorothiophene-2-sulfonamide

ID: ALA2313032

Chembl Id: CHEMBL2313032

PubChem CID: 71508436

Max Phase: Preclinical

Molecular Formula: C23H21Cl3N6O2S3

Molecular Weight: 616.02

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCc1nc(Cl)c(C2CC(c3cc(Cl)sc3S(N)(=O)=O)=NN2c2nc(-c3ccc(Cl)cc3)cs2)[nH]1

Standard InChI:  InChI=1S/C23H21Cl3N6O2S3/c1-2-3-4-19-29-20(21(26)30-19)17-10-15(14-9-18(25)36-22(14)37(27,33)34)31-32(17)23-28-16(11-35-23)12-5-7-13(24)8-6-12/h5-9,11,17H,2-4,10H2,1H3,(H,29,30)(H2,27,33,34)

Standard InChI Key:  WBEPAEYFCZSPSA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2313032

   3-[3-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-5-yl]-5-chlorothiophene-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: 616.02

Molecular Weight (Monoisotopic): 613.9954

AlogP: 6.90

#Rotatable Bonds: 8

Polar Surface Area: 117.33

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.90

CX Basic pKa: 4.39

CX LogP: 7.06

CX LogD: 6.95

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.22

Np Likeness Score: -1.57

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