1-[8-Methyl-3-(4-vinyl-phenyl)-8-aza-bicyclo[3.2.1]oct-2-yl]-propan-1-one

ID: ALA314361

Chembl Id: CHEMBL314361

PubChem CID: 44320042

Max Phase: Preclinical

Molecular Formula: C19H25NO

Molecular Weight: 283.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=Cc1ccc(C2CC3CCC(C2C(=O)CC)N3C)cc1

Standard InChI:  InChI=1S/C19H25NO/c1-4-13-6-8-14(9-7-13)16-12-15-10-11-17(20(15)3)19(16)18(21)5-2/h4,6-9,15-17,19H,1,5,10-12H2,2-3H3

Standard InChI Key:  OQSZNPQDWOYGRG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA314361

   1-[8-Methyl-3-(4-vinyl-phenyl)-8-aza-bicyclo[3.2.1]oct-2-yl]-propan-1-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 283.42

Molecular Weight (Monoisotopic): 283.1936

AlogP: 3.88

#Rotatable Bonds: 4

Polar Surface Area: 20.31

Molecular Species: BASE

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.16

CX LogP: 4.13

CX LogD: 2.38

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.84

Np Likeness Score: 0.70

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

Source(1):

• Scientific Literature