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2-N,2-N,4-N,4-N-tetramethyl-6-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3,5-triazine-2,4,6-triamine ID: ALA364229
Max Phase: Preclinical
Molecular Formula: C12H16N8O3
Molecular Weight: 320.31
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: CN(C)c1nc(N/N=C/c2ccc([N+](=O)[O-])o2)nc(N(C)C)n1
Standard InChI: InChI=1S/C12H16N8O3/c1-18(2)11-14-10(15-12(16-11)19(3)4)17-13-7-8-5-6-9(23-8)20(21)22/h5-7H,1-4H3,(H,14,15,16,17)/b13-7+
Standard InChI Key: PBEBFUUXRFKKES-NTUHNPAUSA-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: 320.31Molecular Weight (Monoisotopic): 320.1345AlogP: 0.95#Rotatable Bonds: 6Polar Surface Area: 125.82Molecular Species: ZWITTERIONHBA: 10HBD: 1#RO5 Violations: 0HBA (Lipinski): 11HBD (Lipinski): 1#RO5 Violations (Lipinski): 1CX Acidic pKa: 5.56CX Basic pKa: 9.15CX LogP: 3.03CX LogD: 2.13Aromatic Rings: 2Heavy Atoms: 23QED Weighted: 0.47Np Likeness Score: -1.79
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+ ]
