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SID14729719 ID: ALA1388040
Chembl Id: CHEMBL1388040
PubChem CID: 4529573
Max Phase: Preclinical
Molecular Formula: C23H31FN2O2
Molecular Weight: 386.51
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1ccccc1N1CCN(CCCCCCOc2ccc(F)cc2)CC1
Standard InChI: InChI=1S/C23H31FN2O2/c1-27-23-9-5-4-8-22(23)26-17-15-25(16-18-26)14-6-2-3-7-19-28-21-12-10-20(24)11-13-21/h4-5,8-13H,2-3,6-7,14-19H2,1H3
Standard InChI Key: GTWFZIQZWKDHQG-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: 386.51Molecular Weight (Monoisotopic): 386.2370AlogP: 4.60#Rotatable Bonds: 10Polar Surface Area: 24.94Molecular Species: NEUTRALHBA: 4HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 8.23CX LogP: 5.02CX LogD: 4.13Aromatic Rings: 2Heavy Atoms: 28QED Weighted: 0.56Np Likeness Score: -1.36
References 1. PubChem BioAssay data set,
