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ID: ALA3196982
Max Phase: Preclinical
Molecular Formula: C16H18N4O2
Molecular Weight: 298.35
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: CC1=NNC(=O)C1CCC(=O)N/N=C/C=C/c1ccccc1
Standard InChI: InChI=1S/C16H18N4O2/c1-12-14(16(22)20-18-12)9-10-15(21)19-17-11-5-8-13-6-3-2-4-7-13/h2-8,11,14H,9-10H2,1H3,(H,19,21)(H,20,22)/b8-5+,17-11+
Standard InChI Key: ROTIJYKTILTUKC-NSYQEJESSA-N
Associated Targets(Human) 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: 298.35Molecular Weight (Monoisotopic): 298.1430AlogP: 1.70#Rotatable Bonds: 6Polar Surface Area: 82.92Molecular Species: NEUTRALHBA: 4HBD: 2#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): 0CX Acidic pKa: 11.52CX Basic pKa: 2.49CX LogP: 1.38CX LogD: 1.38Aromatic Rings: 1Heavy Atoms: 22QED Weighted: 0.62Np Likeness Score: -0.98
References 1. PubChem BioAssay data set,
