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DDD01297457 ID: ALA3489711
Chembl Id: CHEMBL3489711
PubChem CID: 118741507
Max Phase: Preclinical
Molecular Formula: C17H18N2O2
Molecular Weight: 282.34
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cn1cc(NC(=O)C2CC(c3ccccc3)C2)ccc1=O
Standard InChI: InChI=1S/C17H18N2O2/c1-19-11-15(7-8-16(19)20)18-17(21)14-9-13(10-14)12-5-3-2-4-6-12/h2-8,11,13-14H,9-10H2,1H3,(H,18,21)
Standard InChI Key: GOMJXPDEQVXJIF-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: 282.34Molecular Weight (Monoisotopic): 282.1368AlogP: 2.52#Rotatable Bonds: 3Polar Surface Area: 51.10Molecular Species: NEUTRALHBA: 3HBD: 1#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 13.55CX Basic pKa: ┄CX LogP: 1.67CX LogD: 1.67Aromatic Rings: 2Heavy Atoms: 21QED Weighted: 0.94Np Likeness Score: -1.00
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 ]
