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4-N,6-N-dimethyl-2-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3,5-triazine-2,4,6-triamine ID: ALA364747
Max Phase: Preclinical
Molecular Formula: C10H12N8O3
Molecular Weight: 292.26
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: CNc1nc(NC)nc(N/N=C/c2ccc([N+](=O)[O-])o2)n1
Standard InChI: InChI=1S/C10H12N8O3/c1-11-8-14-9(12-2)16-10(15-8)17-13-5-6-3-4-7(21-6)18(19)20/h3-5H,1-2H3,(H3,11,12,14,15,16,17)/b13-5+
Standard InChI Key: UZSMLQSSGUFRFE-WLRTZDKTSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Properties Molecular Weight: 292.26Molecular Weight (Monoisotopic): 292.1032AlogP: 0.90#Rotatable Bonds: 6Polar Surface Area: 143.40Molecular Species: NEUTRALHBA: 10HBD: 3#RO5 Violations: 0HBA (Lipinski): 11HBD (Lipinski): 3#RO5 Violations (Lipinski): 1CX Acidic pKa: 8.31CX Basic pKa: 6.36CX LogP: 0.64CX LogD: 0.65Aromatic Rings: 2Heavy Atoms: 21QED Weighted: 0.40Np Likeness Score: -1.60
References 1. Baliani A, Bueno GJ, Stewart ML, Yardley V, Brun R, Barrett MP, Gilbert IH.. (2005) Design and synthesis of a series of melamine-based nitroheterocycles with activity against Trypanosomatid parasites., 48 (17): [PMID:16107157 ] [10.1021/jm050177+ ]
