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

ID: ALA2299053

PubChem CID: 47082783

Max Phase: Preclinical

Molecular Formula: C26H21N5O3S

Molecular Weight: 483.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1CNC(=O)CSc1nc2ccccc2c2nc(=O)c(-c3ccccc3)nn12

Standard InChI:  InChI=1S/C26H21N5O3S/c1-34-21-14-8-5-11-18(21)15-27-22(32)16-35-26-28-20-13-7-6-12-19(20)24-29-25(33)23(30-31(24)26)17-9-3-2-4-10-17/h2-14H,15-16H2,1H3,(H,27,32)

Standard InChI Key:  MHHLSTSCBZIMKZ-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2299053

   N-[(2-methoxyphenyl)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: 483.55

Molecular Weight (Monoisotopic): 483.1365

AlogP: 3.72

#Rotatable Bonds: 7

Polar Surface Area: 98.48

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.85

CX LogP: 4.01

CX LogD: 4.01

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.21

Np Likeness Score: -1.73

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