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

ID: ALA2299090

Chembl Id: CHEMBL2299090

PubChem CID: 76313379

Max Phase: Preclinical

Molecular Formula: C20H14F3N5O2S

Molecular Weight: 445.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nn2c(SCC(=O)Nc3ccccc3C(F)(F)F)nc3ccccc3c2nc1=O

Standard InChI:  InChI=1S/C20H14F3N5O2S/c1-11-18(30)26-17-12-6-2-4-8-14(12)25-19(28(17)27-11)31-10-16(29)24-15-9-5-3-7-13(15)20(21,22)23/h2-9H,10H2,1H3,(H,24,29)

Standard InChI Key:  CWVJUERTCAQQRU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2299090

   2-[(3-methyl-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]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: 445.43

Molecular Weight (Monoisotopic): 445.0820

AlogP: 3.70

#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: 12.45

CX Basic pKa: 0.86

CX LogP: 3.69

CX LogD: 3.69

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.29

Np Likeness Score: -2.29

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