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

ID: ALA2299087

Chembl Id: CHEMBL2299087

PubChem CID: 76335087

Max Phase: Preclinical

Molecular Formula: C26H21N5O3S

Molecular Weight: 483.55

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2nn3c(SCC(=O)Nc4ccc(C)cc4)nc4ccccc4c3nc2=O)cc1

Standard InChI:  InChI=1S/C26H21N5O3S/c1-16-7-11-18(12-8-16)27-22(32)15-35-26-28-21-6-4-3-5-20(21)24-29-25(33)23(30-31(24)26)17-9-13-19(34-2)14-10-17/h3-14H,15H2,1-2H3,(H,27,32)

Standard InChI Key:  BNBQTDGMIZZFKX-UHFFFAOYSA-N

Associated Targets(Human)

SNB-75 (44215 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
U-251 (51189 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SNB-19 (46794 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Photobacterium leiognathi (382 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 483.55Molecular Weight (Monoisotopic): 483.1365AlogP: 4.35#Rotatable Bonds: 6
Polar Surface Area: 98.48Molecular Species: NEUTRALHBA: 8HBD: 1
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 13.92CX Basic pKa: 0.86CX LogP: 4.82CX LogD: 4.82
Aromatic Rings: 5Heavy Atoms: 35QED Weighted: 0.22Np Likeness Score: -1.88

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