6-(3,5-Dimethyl-1H-pyrazol-1-yl)-3-p-tolylimidazo[2,1-b]thiazole

ID: ALA3122055

PubChem CID: 76328932

Max Phase: Preclinical

Molecular Formula: C17H16N4S

Molecular Weight: 308.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2csc3nc(-n4nc(C)cc4C)cn23)cc1

Standard InChI:  InChI=1S/C17H16N4S/c1-11-4-6-14(7-5-11)15-10-22-17-18-16(9-20(15)17)21-13(3)8-12(2)19-21/h4-10H,1-3H3

Standard InChI Key:  LIRUDRKRCKRRBZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 25  0  0  0  0  0  0  0  0999 V2000
   23.3521  -15.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0847  -15.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7432  -16.4243    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.1759  -15.1620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4179  -15.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2386  -15.9585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5038  -15.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8469  -14.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9409  -14.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3548  -13.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9443  -13.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1183  -13.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7047  -13.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1176  -14.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2921  -14.9383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.9493  -15.4304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.6238  -14.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3805  -14.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5556  -14.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7062  -12.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4046  -15.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0789  -13.4815    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:

   

   ALA3122055

   6-(3,5-Dimethylpyrazol-1-yl)-3-(4-methylphenyl)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: 308.41

Molecular Weight (Monoisotopic): 308.1096

AlogP: 4.17

#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: 3.89

CX LogD: 3.89

Aromatic Rings: 4

Heavy Atoms: 22

QED Weighted: 0.56

Np Likeness Score: -2.30

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