(Z)-5-(quinolin-6-ylmethylene)-2-thioxothiazolidin-4-one

ID: ALA3774448

Chembl Id: CHEMBL3774448

PubChem CID: 11666231

Max Phase: Preclinical

Molecular Formula: C13H8N2OS2

Molecular Weight: 272.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1NC(=S)S/C1=C\c1ccc2ncccc2c1

Standard InChI:  InChI=1S/C13H8N2OS2/c16-12-11(18-13(17)15-12)7-8-3-4-10-9(6-8)2-1-5-14-10/h1-7H,(H,15,16,17)/b11-7-

Standard InChI Key:  ZFGAUFCQRUSRCF-XFFZJAGNSA-N

Alternative Forms

1. Parent:

   

   ALA3774448

   5-[1-Quinolin-6-yl-meth-(z)-ylidene]-2-thioxo-thiazolidin-4-one

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: 272.35

Molecular Weight (Monoisotopic): 272.0078

AlogP: 2.72

#Rotatable Bonds: 1

Polar Surface Area: 41.99

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.05

CX Basic pKa: 4.32

CX LogP: 2.47

CX LogD: 1.07

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.64

Np Likeness Score: -1.79

References

1. Mariano M, Hartmann RW, Engel M..  (2016)  Systematic diversification of benzylidene heterocycles yields novel inhibitor scaffolds selective for Dyrk1A, Clk1 and CK2.,  112  [PMID:26896709] [10.1016/j.ejmech.2016.02.017]

Source

Source(1):

• Scientific Literature