The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.
1-{3-[4-(1-Ethyl-propyl)-phenyl]-8-aza-bicyclo[3.2.1]oct-2-yl}-propan-1-one ID: ALA87678
Chembl Id: CHEMBL87678
PubChem CID: 19085935
Max Phase: Preclinical
Molecular Formula: C21H31NO
Molecular Weight: 313.49
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCC(=O)C1C2CCC(CC1c1ccc(C(CC)CC)cc1)N2
Standard InChI: InChI=1S/C21H31NO/c1-4-14(5-2)15-7-9-16(10-8-15)18-13-17-11-12-19(22-17)21(18)20(23)6-3/h7-10,14,17-19,21-22H,4-6,11-13H2,1-3H3
Standard InChI Key: XRABBHXHIQAWAC-UHFFFAOYSA-N
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: 313.49Molecular Weight (Monoisotopic): 313.2406AlogP: 4.79#Rotatable Bonds: 6Polar Surface Area: 29.10Molecular Species: BASEHBA: 2HBD: 1#RO5 Violations: ┄HBA (Lipinski): 2HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 10.49CX LogP: 5.15CX LogD: 2.29Aromatic Rings: 1Heavy Atoms: 23QED Weighted: 0.82Np Likeness Score: 0.85
References 1. Davies HM, Kuhn LA, Thornley C, Matasi JJ, Sexton T, Childers SR.. (1996) Synthesis of 3 beta-aryl-8-azabicyclo[3.2.1]octanes with high binding affinities and selectivities for the serotonin transporter site., 39 (13): [PMID:8691453 ] [10.1021/jm9600508 ]