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

ID: ALA2299066

Chembl Id: CHEMBL2299066

PubChem CID: 76324266

Max Phase: Preclinical

Molecular Formula: C26H18F3N5O2S

Molecular Weight: 521.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2nn3c(SCC(=O)Nc4cccc(C(F)(F)F)c4)nc4ccccc4c3nc2=O)cc1

Standard InChI:  InChI=1S/C26H18F3N5O2S/c1-15-9-11-16(12-10-15)22-24(36)32-23-19-7-2-3-8-20(19)31-25(34(23)33-22)37-14-21(35)30-18-6-4-5-17(13-18)26(27,28)29/h2-13H,14H2,1H3,(H,30,35)

Standard InChI Key:  SETGPKQGDMSGGD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2299066

   2-[[3-(4-methylphenyl)-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl]sulfanyl]-N-[3-(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: 521.52

Molecular Weight (Monoisotopic): 521.1133

AlogP: 5.36

#Rotatable Bonds: 5

Polar Surface Area: 89.25

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.42

CX Basic pKa: 0.86

CX LogP: 5.86

CX LogD: 5.86

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.19

Np Likeness Score: -2.10

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