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

ID: ALA2299084

Chembl Id: CHEMBL2299084

PubChem CID: 76313377

Max Phase: Preclinical

Molecular Formula: C26H21N5O2S

Molecular Weight: 467.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2nn3c(SCC(=O)Nc4ccccc4C)nc4ccccc4c3nc2=O)cc1

Standard InChI:  InChI=1S/C26H21N5O2S/c1-16-11-13-18(14-12-16)23-25(33)29-24-19-8-4-6-10-21(19)28-26(31(24)30-23)34-15-22(32)27-20-9-5-3-7-17(20)2/h3-14H,15H2,1-2H3,(H,27,32)

Standard InChI Key:  CNWCIQGKEMWEPI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2299084

   N-(2-methylphenyl)-2-[(2-oxo-3-(4-methylphenyl)-2h-[1,2,4]triazino[2,3-c]quinazolin-6-yl)thio]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: 4.65

#Rotatable Bonds: 5

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: 13.77

CX Basic pKa: 0.86

CX LogP: 5.49

CX LogD: 5.49

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.23

Np Likeness Score: -2.03

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