3-(benzo[d]thiazol-2-yl)-1,6-dibutylpyrimido[5,4-e][1,2,4]triazine-5,7(1H,6H)-dione

ID: ALA1098932

PubChem CID: 46175154

Max Phase: Preclinical

Molecular Formula: C20H22N6O2S

Molecular Weight: 410.50

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CCCCn1nc(-c2nc3ccccc3s2)nc2c(=O)n(CCCC)c(=O)nc1-2

Standard InChI:  InChI=1S/C20H22N6O2S/c1-3-5-11-25-19(27)15-17(23-20(25)28)26(12-6-4-2)24-16(22-15)18-21-13-9-7-8-10-14(13)29-18/h7-10H,3-6,11-12H2,1-2H3

Standard InChI Key:  NEUMCLSLBVOJBP-UHFFFAOYSA-N

Molfile:  

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M  END

Associated Targets(Human)

SK-N-SH (1499 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: 410.50Molecular Weight (Monoisotopic): 410.1525AlogP: 3.18#Rotatable Bonds: 7
Polar Surface Area: 95.56Molecular Species: NEUTRALHBA: 9HBD:
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 2.15CX LogP: 3.95CX LogD: 3.95
Aromatic Rings: 2Heavy Atoms: 29QED Weighted: 0.46Np Likeness Score: -1.58

References

1. Zhou Y, Liu G, Chen J, Reddy PS, Yoon IS, Zhang M, Zhang B, Barber JR, Ng SC..  (2009)  Pyrimido[5,4-e][1,2,4]triazine-5,7(1H,6H)-dione derivatives: their cytoprotection effect from rotenone toxicity and preliminary DMPK properties.,  19  (21): [PMID:19786349] [10.1016/j.bmcl.2009.09.021]

Source