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2-N-[(E)-(4-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine ID: ALA371369
Max Phase: Preclinical
Molecular Formula: C10H10N8O2
Molecular Weight: 274.24
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: Nc1nc(N)nc(N/N=C/c2ccc([N+](=O)[O-])cc2)n1
Standard InChI: InChI=1S/C10H10N8O2/c11-8-14-9(12)16-10(15-8)17-13-5-6-1-3-7(4-2-6)18(19)20/h1-5H,(H5,11,12,14,15,16,17)/b13-5+
Standard InChI Key: DXELEJPKFKTCJH-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: 274.24Molecular Weight (Monoisotopic): 274.0927AlogP: 0.39#Rotatable Bonds: 4Polar Surface Area: 158.24Molecular Species: NEUTRALHBA: 9HBD: 3#RO5 Violations: 0HBA (Lipinski): 10HBD (Lipinski): 5#RO5 Violations (Lipinski): 0CX Acidic pKa: 11.81CX Basic pKa: 6.22CX LogP: 2.00CX LogD: 1.17Aromatic Rings: 2Heavy Atoms: 20QED Weighted: 0.41Np Likeness Score: -1.84
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+ ]
