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SID47194057 ID: ALA1424710
Chembl Id: CHEMBL1424710
PubChem CID: 16738632
Max Phase: Preclinical
Molecular Formula: C18H21F3N2O2
Molecular Weight: 354.37
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CC(C)CNC(=O)C1Nc2ccc(OC(F)(F)F)cc2C2C=CCC12
Standard InChI: InChI=1S/C18H21F3N2O2/c1-10(2)9-22-17(24)16-13-5-3-4-12(13)14-8-11(25-18(19,20)21)6-7-15(14)23-16/h3-4,6-8,10,12-13,16,23H,5,9H2,1-2H3,(H,22,24)
Standard InChI Key: XXTHSYNVJYXUIQ-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: 354.37Molecular Weight (Monoisotopic): 354.1555AlogP: 3.81#Rotatable Bonds: 4Polar Surface Area: 50.36Molecular Species: NEUTRALHBA: 3HBD: 2#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 2.41CX LogP: 3.98CX LogD: 3.98Aromatic Rings: 1Heavy Atoms: 25QED Weighted: 0.81Np Likeness Score: -0.48
References 1. PubChem BioAssay data set,
