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)

Slc6a4 Serotonin transporter (6087 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Slc6a3 Dopamine transporter (6071 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Slc6a2 Norepinephrine transporter (2222 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Slc6a4 Monoamine transporters; serotonin & dopamine (1148 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Slc6a4 Monoamine transporters; Norepinephrine & serotonin (298 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Slc6a3 Monoamine transporters; Norepininephrine & dopamine (561 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 313.49Molecular Weight (Monoisotopic): 313.2406AlogP: 4.79#Rotatable Bonds: 6
Polar 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: 2.29
Aromatic 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]

Source