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DDD01297772 ID: ALA3490021
Chembl Id: CHEMBL3490021
PubChem CID: 32977907
Max Phase: Preclinical
Molecular Formula: C14H16N2O2
Molecular Weight: 244.29
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cc1oc(C)c(C(=O)NCc2cccnc2)c1C
Standard InChI: InChI=1S/C14H16N2O2/c1-9-10(2)18-11(3)13(9)14(17)16-8-12-5-4-6-15-7-12/h4-7H,8H2,1-3H3,(H,16,17)
Standard InChI Key: YWBGYOVPCIBFGM-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: 244.29Molecular Weight (Monoisotopic): 244.1212AlogP: 2.53#Rotatable Bonds: 3Polar Surface Area: 55.13Molecular Species: NEUTRALHBA: 3HBD: 1#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 4.82CX LogP: 1.61CX LogD: 1.61Aromatic Rings: 2Heavy Atoms: 18QED Weighted: 0.90Np Likeness Score: -1.59
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 ]
