(5Z)-5-[[1-(2-pyridyl)pyrazol-3-yl]methylene]-2-thioxo-thiazolidin-4-one

ID: ALA5220851

PubChem CID: 152576692

Max Phase: Preclinical

Molecular Formula: C12H8N4OS2

Molecular Weight: 288.36

Names and Identifiers

Canonical SMILES:  O=C1NC(=S)S/C1=C\c1ccn(-c2ccccn2)n1

Standard InChI:  InChI=1S/C12H8N4OS2/c17-11-9(19-12(18)14-11)7-8-4-6-16(15-8)10-3-1-2-5-13-10/h1-7H,(H,14,17,18)/b9-7-

Standard InChI Key:  YSPVLADFQCURFJ-CLFYSBASSA-N

Molfile:  

 
     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -0.7898    0.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0458   -0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3789   -0.8106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3799   -1.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0948   -2.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0958   -2.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3819   -3.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3330   -2.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340   -2.0489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2890   -0.3265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0349    0.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5207    1.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1860    1.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6206    2.0516    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7059    2.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4199    3.2855    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0480    3.2068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5993    2.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4199    2.6784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  4  3  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  4  2  0
 10  3  1  0
 11 10  2  0
  1 11  1  0
 11 12  1  0
 12 13  2  0
 14 13  1  0
 15 14  1  0
 15 16  2  0
 17 15  1  0
 18 13  1  0
 18 17  1  0
 18 19  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5220851

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 288.36

Molecular Weight (Monoisotopic): 288.0140

AlogP: 1.76

#Rotatable Bonds: 2

Polar Surface Area: 59.81

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.93

CX Basic pKa: 1.50

CX LogP: 2.44

CX LogD: 0.60

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.67

Np Likeness Score: -2.47

References

1. Oleksak P, Nepovimova E, Chrienova Z, Musilek K, Patocka J, Kuca K..  (2022)  Contemporary mTOR inhibitor scaffolds to diseases breakdown: A patent review (2015-2021).,  238  [PMID:35688004] [10.1016/j.ejmech.2022.114498]

Source

Source(1):

• Scientific Literature