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2-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3,5-triazine-2,4,6-triamine ID: ALA191788
Max Phase: Preclinical
Molecular Formula: C8H8N8O2S
Molecular Weight: 280.27
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: Nc1nc(N)nc(N/N=C/c2ccc([N+](=O)[O-])s2)n1
Standard InChI: InChI=1S/C8H8N8O2S/c9-6-12-7(10)14-8(13-6)15-11-3-4-1-2-5(19-4)16(17)18/h1-3H,(H5,9,10,12,13,14,15)/b11-3+
Standard InChI Key: BSUHWWYVEXSCJE-QDEBKDIKSA-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: 280.27Molecular Weight (Monoisotopic): 280.0491AlogP: 0.45#Rotatable Bonds: 4Polar Surface Area: 158.24Molecular Species: ZWITTERIONHBA: 10HBD: 3#RO5 Violations: 0HBA (Lipinski): 10HBD (Lipinski): 5#RO5 Violations (Lipinski): 0CX Acidic pKa: 5.93CX Basic pKa: 10.58CX LogP: 2.08CX LogD: 0.97Aromatic Rings: 2Heavy Atoms: 19QED Weighted: 0.41Np Likeness Score: -2.41
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+ ]
