2-Allylsulfanyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazole

ID: ALA4538839

PubChem CID: 12505776

Max Phase: Preclinical

Molecular Formula: C13H11N3S2

Molecular Weight: 273.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CCSc1nn2cc(-c3ccccc3)nc2s1

Standard InChI:  InChI=1S/C13H11N3S2/c1-2-8-17-13-15-16-9-11(14-12(16)18-13)10-6-4-3-5-7-10/h2-7,9H,1,8H2

Standard InChI Key:  XFSGKDWNPPQNPL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
    5.0241   -3.6431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0058   -2.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5304   -2.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7972   -2.5525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8065   -3.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5951   -3.6239    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0708   -2.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5802   -2.2900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7092   -2.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2890   -2.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4638   -2.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0579   -3.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4873   -3.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3110   -3.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8968   -2.9402    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3198   -3.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1458   -3.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5646   -4.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0
  4  2  1  0
  2  3  2  0
  3  1  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  4  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
  3  9  1  0
  7 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4538839

   6-Phenyl-2-prop-2-enylsulfanylimidazo[2,1-b][1,3,4]thiadiazole

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 273.39

Molecular Weight (Monoisotopic): 273.0394

AlogP: 3.74

#Rotatable Bonds: 4

Polar Surface Area: 30.19

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.48

CX LogP: 4.76

CX LogD: 4.76

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.54

Np Likeness Score: -2.15

References

1. Kryshchyshyn A, Kaminskyy D, Karpenko O, Gzella A, Grellier P, Lesyk R..  (2019)  Thiazolidinone/thiazole based hybrids - New class of antitrypanosomal agents.,  174  [PMID:31051403] [10.1016/j.ejmech.2019.04.052]

Source

Source(1):

• Scientific Literature