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2-N,2-N-dimethyl-4-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3,5-triazine-2,4,6-triamine ID: ALA365846
Max Phase: Preclinical
Molecular Formula: C10H12N8O3
Molecular Weight: 292.26
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: CN(C)c1nc(N)nc(N/N=C/c2ccc([N+](=O)[O-])o2)n1
Standard InChI: InChI=1S/C10H12N8O3/c1-17(2)10-14-8(11)13-9(15-10)16-12-5-6-3-4-7(21-6)18(19)20/h3-5H,1-2H3,(H3,11,13,14,15,16)/b12-5+
Standard InChI Key: ISWKPNJCJDNVSL-LFYBBSHMSA-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: 0.47#Rotatable Bonds: 5Polar Surface Area: 148.60Molecular Species: ZWITTERIONHBA: 10HBD: 2#RO5 Violations: 0HBA (Lipinski): 11HBD (Lipinski): 3#RO5 Violations (Lipinski): 1CX Acidic pKa: 5.76CX Basic pKa: 9.21CX LogP: 0.97CX LogD: 0.98Aromatic Rings: 2Heavy Atoms: 21QED Weighted: 0.45Np Likeness Score: -2.15
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+ ]
