2-Butyl-4-chloro-5-(1-(4-(4-chlorophenyl)thiazol-2-yl)-3-(2,5-dichlorothioph-en-3-yl)-4,5-dihydro-1H-pyrazol-5-yl)-1H-imidazole

ID: ALA2313030

Chembl Id: CHEMBL2313030

PubChem CID: 71508434

Max Phase: Preclinical

Molecular Formula: C23H19Cl4N5S2

Molecular Weight: 571.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCc1nc(Cl)c(C2CC(c3cc(Cl)sc3Cl)=NN2c2nc(-c3ccc(Cl)cc3)cs2)[nH]1

Standard InChI:  InChI=1S/C23H19Cl4N5S2/c1-2-3-4-19-29-20(21(26)30-19)17-10-15(14-9-18(25)34-22(14)27)31-32(17)23-28-16(11-33-23)12-5-7-13(24)8-6-12/h5-9,11,17H,2-4,10H2,1H3,(H,29,30)

Standard InChI Key:  BVCJOQGIENLURA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2313030

   2-[3-(2-butyl-4-chloro-1H-imidazol-5-yl)-5-(2,5-dichlorothiophen-3-yl)-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: 571.39

Molecular Weight (Monoisotopic): 568.9836

AlogP: 8.91

#Rotatable Bonds: 7

Polar Surface Area: 57.17

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.75

CX Basic pKa: 4.40

CX LogP: 9.05

CX LogD: 9.05

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.24

Np Likeness Score: -1.63

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