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SID49675870 ID: ALA1460456
Chembl Id: CHEMBL1460456
Cas Number: 785709-44-6
PubChem CID: 2093012
Max Phase: Preclinical
Molecular Formula: C19H18N2O2
Molecular Weight: 306.37
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1ccc(CCNC(=O)c2ccc3ccccc3n2)cc1
Standard InChI: InChI=1S/C19H18N2O2/c1-23-16-9-6-14(7-10-16)12-13-20-19(22)18-11-8-15-4-2-3-5-17(15)21-18/h2-11H,12-13H2,1H3,(H,20,22)
Standard InChI Key: KAZLNAHNTCGWPQ-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: 306.37Molecular Weight (Monoisotopic): 306.1368AlogP: 3.22#Rotatable Bonds: 5Polar Surface Area: 51.22Molecular Species: NEUTRALHBA: 3HBD: 1#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 1.53CX LogP: 3.45CX LogD: 3.45Aromatic Rings: 3Heavy Atoms: 23QED Weighted: 0.79Np Likeness Score: -0.96
References 1. PubChem BioAssay data set, 2. Winterton SE, Capota E, Wang X, Chen H, Mallipeddi PL, Williams NS, Posner BA, Nijhawan D, Ready JM.. (2018) Discovery of Cytochrome P450 4F11 Activated Inhibitors of Stearoyl Coenzyme A Desaturase., 61 (12): [PMID:29869888 ] [10.1021/acs.jmedchem.8b00052 ]
