3-(4-iodo-phenyl)-5-methylene-7-aza-tricyclo[5.3.0.0*4,8*]decane

ID: ALA380383

Chembl Id: CHEMBL380383

PubChem CID: 44416084

Max Phase: Preclinical

Molecular Formula: C16H18IN

Molecular Weight: 351.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C1CN2C3CCC2C1C(c1ccc(I)cc1)C3

Standard InChI:  InChI=1S/C16H18IN/c1-10-9-18-13-6-7-15(18)16(10)14(8-13)11-2-4-12(17)5-3-11/h2-5,13-16H,1,6-9H2

Standard InChI Key:  GAMXLCNZCZEZGS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA380383

   3-(4-Iodophenyl)-5-methylidene-7-azatricyclo[5.3.0.04,8]decane

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: 351.23

Molecular Weight (Monoisotopic): 351.0484

AlogP: 3.80

#Rotatable Bonds: 1

Polar Surface Area: 3.24

Molecular Species: BASE

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.64

CX LogP: 3.90

CX LogD: 1.68

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.55

Np Likeness Score: 0.39

References

1. Zeng F, Jarkas N, Owens MJ, Kilts CD, Nemeroff CB, Goodman MM..  (2006)  Synthesis and monoamine transporter affinity of front bridged tricyclic 3beta-(4'-halo or 4'-methyl)phenyltropanes bearing methylene or carbomethoxymethylene on the bridge to the 2beta-position.,  16  (17): [PMID:16784855] [10.1016/j.bmcl.2006.05.098]

Source

Source(1):

• Scientific Literature