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SID47204675 ID: ALA1550278
Chembl Id: CHEMBL1550278
PubChem CID: 3146673
Max Phase: Preclinical
Molecular Formula: C16H15N3
Molecular Weight: 249.32
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CC(Nc1ncnc2ccccc12)c1ccccc1
Standard InChI: InChI=1S/C16H15N3/c1-12(13-7-3-2-4-8-13)19-16-14-9-5-6-10-15(14)17-11-18-16/h2-12H,1H3,(H,17,18,19)
Standard InChI Key: WIPBFPCDERGUGD-UHFFFAOYSA-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
Calculated Properties Molecular Weight: 249.32Molecular Weight (Monoisotopic): 249.1266AlogP: 3.80#Rotatable Bonds: 3Polar Surface Area: 37.81Molecular Species: NEUTRALHBA: 3HBD: 1#RO5 Violations: ┄HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 4.81CX LogP: 3.63CX LogD: 3.63Aromatic Rings: 3Heavy Atoms: 19QED Weighted: 0.77Np Likeness Score: -1.25
References 1. PubChem BioAssay data set, 2. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds, [10.6019/CHEMBL3301361 ]
