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5-[(E)-[(4,6-diamino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]furan-2-carbonitrile ID: ALA372890
Max Phase: Preclinical
Molecular Formula: C9H8N8O
Molecular Weight: 244.22
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: N#Cc1ccc(/C=N/Nc2nc(N)nc(N)n2)o1
Standard InChI: InChI=1S/C9H8N8O/c10-3-5-1-2-6(18-5)4-13-17-9-15-7(11)14-8(12)16-9/h1-2,4H,(H5,11,12,14,15,16,17)/b13-4+
Standard InChI Key: XTHDWVFFLQXTJM-YIXHJXPBSA-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: 244.22Molecular Weight (Monoisotopic): 244.0821AlogP: -0.05#Rotatable Bonds: 3Polar Surface Area: 152.03Molecular Species: ZWITTERIONHBA: 9HBD: 3#RO5 Violations: 0HBA (Lipinski): 9HBD (Lipinski): 5#RO5 Violations (Lipinski): 0CX Acidic pKa: 5.80CX Basic pKa: 10.03CX LogP: -0.33CX LogD: -0.34Aromatic Rings: 2Heavy Atoms: 18QED Weighted: 0.50Np Likeness Score: -1.69
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+ ]
