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SID17386684 ID: ALA1311451
Chembl Id: CHEMBL1311451
PubChem CID: 11948792
Max Phase: Preclinical
Molecular Formula: C21H28ClFN2O
Molecular Weight: 342.46
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCN1CCCC1CNCc1ccccc1OCc1ccc(F)cc1.Cl
Standard InChI: InChI=1S/C21H27FN2O.ClH/c1-2-24-13-5-7-20(24)15-23-14-18-6-3-4-8-21(18)25-16-17-9-11-19(22)12-10-17;/h3-4,6,8-12,20,23H,2,5,7,13-16H2,1H3;1H
Standard InChI Key: FSIBSJDCMPEBNN-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: 342.46Molecular Weight (Monoisotopic): 342.2107AlogP: 3.98#Rotatable Bonds: 8Polar Surface Area: 24.50Molecular Species: BASEHBA: 3HBD: 1#RO5 Violations: ┄HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 8.99CX LogP: 4.08CX LogD: 2.49Aromatic Rings: 2Heavy Atoms: 25QED Weighted: 0.79Np Likeness Score: -1.23
References 1. PubChem BioAssay data set, 2. PubChem BioAssay data set,
