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DDD01298093 ID: ALA3490340
Chembl Id: CHEMBL3490340
PubChem CID: 72140321
Max Phase: Preclinical
Molecular Formula: C14H18N6O2
Molecular Weight: 302.34
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cc1cc(NC(=O)CN2CCn3c(nnc3C3CC3)C2)on1
Standard InChI: InChI=1S/C14H18N6O2/c1-9-6-13(22-18-9)15-12(21)8-19-4-5-20-11(7-19)16-17-14(20)10-2-3-10/h6,10H,2-5,7-8H2,1H3,(H,15,21)
Standard InChI Key: KMAHHMGEJBKDRF-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: 302.34Molecular Weight (Monoisotopic): 302.1491AlogP: 0.91#Rotatable Bonds: 4Polar Surface Area: 89.08Molecular Species: NEUTRALHBA: 7HBD: 1#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 7.57CX Basic pKa: 2.98CX LogP: -0.64CX LogD: -0.85Aromatic Rings: 2Heavy Atoms: 22QED Weighted: 0.90Np Likeness Score: -2.58
References 1. University of Dundee Gates Library Compound Collection, [10.6019/CHEMBL3436366 ] 2. University of Dundee, Gates Library screen for HepG2 cell viability., [10.6019/CHEMBL3507680 ] 3. University of Dundee. (2021) University of Dundee, Small-Polar-MMV Screening Library, [10.6019/CHEMBL3988442 ] 4. Abraham, Matthew et al. (2020) Probing the Open Global Health Chemical Diversity Library for Multistage-Active Starting Points for Next-Generation Antimalarials, 6 (4): [PMID:32078764 ] [10.1021/acsinfecdis.9b00482 ]