8-Methyl-3-(3-thiophen-3-yl-phenyl)-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester

ID: ALA303232

Chembl Id: CHEMBL303232

PubChem CID: 44307441

Max Phase: Preclinical

Molecular Formula: C20H23NO2S

Molecular Weight: 341.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)C1C(c2cccc(-c3ccsc3)c2)CC2CCC1N2C

Standard InChI:  InChI=1S/C20H23NO2S/c1-21-16-6-7-18(21)19(20(22)23-2)17(11-16)14-5-3-4-13(10-14)15-8-9-24-12-15/h3-5,8-10,12,16-19H,6-7,11H2,1-2H3

Standard InChI Key:  OECDZVROWVHNGS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA303232

   8-Methyl-3-(3-thiophen-3-yl-phenyl)-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester

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: 341.48

Molecular Weight (Monoisotopic): 341.1449

AlogP: 4.15

#Rotatable Bonds: 3

Polar Surface Area: 29.54

Molecular Species: BASE

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.32

CX LogP: 3.94

CX LogD: 2.02

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.79

Np Likeness Score: -0.28

References

1. Bois F, Baldwin RM, Kula NS, Baldessarini RJ, Innis RB, Tamagnan G..  (2004)  Synthesis and monoamine transporter affinity of 3'-analogs of 2-beta-carbomethoxy-3-beta-(4'-iodophenyl)tropane (beta-CIT).,  14  (9): [PMID:15080991] [10.1016/j.bmcl.2004.02.043]

Source

Source(1):

• Scientific Literature