5-(3-(2-(Benzylthio)-5-chlorothiophen-3-yl)-1-(4-(4-chlo-rophenyl)thiazol-2-yl)-4,5-dihydro-1H-pyrazol-5-yl)-2-butyl-4-chloro-1H-imidazole

ID: ALA2313031

Chembl Id: CHEMBL2313031

PubChem CID: 71508435

Max Phase: Preclinical

Molecular Formula: C30H26Cl3N5S3

Molecular Weight: 659.13

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCc1nc(Cl)c(C2CC(c3cc(Cl)sc3SCc3ccccc3)=NN2c2nc(-c3ccc(Cl)cc3)cs2)[nH]1

Standard InChI:  InChI=1S/C30H26Cl3N5S3/c1-2-3-9-26-35-27(28(33)36-26)24-15-22(21-14-25(32)41-29(21)39-16-18-7-5-4-6-8-18)37-38(24)30-34-23(17-40-30)19-10-12-20(31)13-11-19/h4-8,10-14,17,24H,2-3,9,15-16H2,1H3,(H,35,36)

Standard InChI Key:  ZRYMLNXQLXZQTN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2313031

   2-[5-(2-benzylsulfanyl-5-chlorothiophen-3-yl)-3-(2-butyl-4-chloro-1H-imidazol-5-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: 659.13

Molecular Weight (Monoisotopic): 657.0416

AlogP: 10.55

#Rotatable Bonds: 10

Polar Surface Area: 57.17

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.75

CX Basic pKa: 4.43

CX LogP: 10.70

CX LogD: 10.70

Aromatic Rings: 5

Heavy Atoms: 41

QED Weighted: 0.15

Np Likeness Score: -1.53

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