3-(4-Chlorophenyl)-6-(3,5-dimethyl-1H-pyrazol-1-yl)imidazo[2,1-b]thiazole

ID: ALA3122054

PubChem CID: 76332617

Max Phase: Preclinical

Molecular Formula: C16H13ClN4S

Molecular Weight: 328.83

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)n(-c2cn3c(-c4ccc(Cl)cc4)csc3n2)n1

Standard InChI:  InChI=1S/C16H13ClN4S/c1-10-7-11(2)21(19-10)15-8-20-14(9-22-16(20)18-15)12-3-5-13(17)6-4-12/h3-9H,1-2H3

Standard InChI Key:  LVBVISHYIWIHSL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 25  0  0  0  0  0  0  0  0999 V2000
   13.5113  -15.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2438  -15.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9025  -16.4549    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3351  -15.1925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5771  -15.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3979  -15.9890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6631  -15.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0062  -14.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1001  -14.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5139  -13.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1034  -13.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2774  -13.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8637  -13.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2767  -14.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4515  -14.9688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1087  -15.4610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7834  -14.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5399  -14.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7150  -14.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8652  -12.3197    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.5643  -15.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2384  -13.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  5  1  0
  4  1  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  1  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  7 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 15  1  0
 12 20  1  0
 17 21  1  0
 19 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3122054

   3-(4-Chlorophenyl)-6-(3,5-dimethylpyrazol-1-yl)imidazo[2,1-b][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: 328.83

Molecular Weight (Monoisotopic): 328.0549

AlogP: 4.52

#Rotatable Bonds: 2

Polar Surface Area: 35.12

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.68

CX LogP: 3.98

CX LogD: 3.98

Aromatic Rings: 4

Heavy Atoms: 22

QED Weighted: 0.54

Np Likeness Score: -2.44

References

1. Ali AR, El-Bendary ER, Ghaly MA, Shehata IA..  (2014)  Synthesis, in vitro anticancer evaluation and in silico studies of novel imidazo[2,1-b]thiazole derivatives bearing pyrazole moieties.,  75  [PMID:24576591] [10.1016/j.ejmech.2013.12.010]

Source

Source(1):

• Scientific Literature