N-(4-Methylbenzyl)-2-[(3-phenyl-2-oxo-2H-[1,2,4]triazino[2,3-c]quinazoline-6-yl)thio]acetamide

ID: ALA2298880

PubChem CID: 47082787

Max Phase: Preclinical

Molecular Formula: C26H21N5O2S

Molecular Weight: 467.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(CNC(=O)CSc2nc3ccccc3c3nc(=O)c(-c4ccccc4)nn23)cc1

Standard InChI:  InChI=1S/C26H21N5O2S/c1-17-11-13-18(14-12-17)15-27-22(32)16-34-26-28-21-10-6-5-9-20(21)24-29-25(33)23(30-31(24)26)19-7-3-2-4-8-19/h2-14H,15-16H2,1H3,(H,27,32)

Standard InChI Key:  BHRNPQYGAFLEAN-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2298880

   N-[(4-methylphenyl)methyl]-2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]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: 467.55

Molecular Weight (Monoisotopic): 467.1416

AlogP: 4.02

#Rotatable Bonds: 6

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: ┄

CX Basic pKa: 0.85

CX LogP: 4.69

CX LogD: 4.69

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.23

Np Likeness Score: -1.83

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