N-(3-Methylphenyl)-2-[(2-oxo-3-methyl-2H-[1,2,4]triazino[2,3-c]quinazolin-6-yl)thio]acetamide

ID: ALA2299086

Chembl Id: CHEMBL2299086

PubChem CID: 47091823

Max Phase: Preclinical

Molecular Formula: C20H17N5O2S

Molecular Weight: 391.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(NC(=O)CSc2nc3ccccc3c3nc(=O)c(C)nn23)c1

Standard InChI:  InChI=1S/C20H17N5O2S/c1-12-6-5-7-14(10-12)21-17(26)11-28-20-22-16-9-4-3-8-15(16)18-23-19(27)13(2)24-25(18)20/h3-10H,11H2,1-2H3,(H,21,26)

Standard InChI Key:  KHSUVHMDJMCKRO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2299086

   2-[(3-methyl-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]-N-(3-methylphenyl)acetamide

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: 391.46

Molecular Weight (Monoisotopic): 391.1103

AlogP: 2.99

#Rotatable Bonds: 4

Polar Surface Area: 89.25

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.66

CX Basic pKa: 0.86

CX LogP: 3.32

CX LogD: 3.32

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.33

Np Likeness Score: -2.41

References

1. Kovalenko SI, Nosulenko IS, Voskoboynik AY, Berest GG, Antipenko LN, Antipenko AN, Katsev AM.  (2013)  Novel N-aryl(alkaryl)-2-[(3-R-2-oxo-2H-[1,2,4]triazino[2,3-c]quinazoline-6-yl)thio]acetamides: synthesis, cytotoxicity, anticancer activity, COMPARE analysis and docking,  22  (6): [10.1007/s00044-012-0257-x]

Source

Source(1):

• Scientific Literature