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DDD01297423 ID: ALA3489677
Chembl Id: CHEMBL3489677
PubChem CID: 75462302
Max Phase: Preclinical
Molecular Formula: C14H21N3O3
Molecular Weight: 279.34
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCOC1CCN(C(=O)Nc2ccc(=O)n(C)c2)CC1
Standard InChI: InChI=1S/C14H21N3O3/c1-3-20-12-6-8-17(9-7-12)14(19)15-11-4-5-13(18)16(2)10-11/h4-5,10,12H,3,6-9H2,1-2H3,(H,15,19)
Standard InChI Key: HVONSTAUCAUOKZ-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: 279.34Molecular Weight (Monoisotopic): 279.1583AlogP: 1.42#Rotatable Bonds: 3Polar Surface Area: 63.57Molecular Species: NEUTRALHBA: 4HBD: 1#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 13.46CX Basic pKa: ┄CX LogP: -0.55CX LogD: -0.55Aromatic Rings: 1Heavy Atoms: 20QED Weighted: 0.91Np Likeness Score: -1.52
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 ]
