7-methyl-2-exo-(3'-iodo-5'-pyridinyl)-7-azabicyclo[2.2.1]-heptane

ID: ALA204871

Chembl Id: CHEMBL204871

PubChem CID: 44407726

Max Phase: Preclinical

Molecular Formula: C12H15IN2

Molecular Weight: 314.17

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  [11CH3]N1C2CCC1C(c1cncc(I)c1)C2

Standard InChI:  InChI=1S/C12H15IN2/c1-15-10-2-3-12(15)11(5-10)8-4-9(13)7-14-6-8/h4,6-7,10-12H,2-3,5H2,1H3/i1-1

Standard InChI Key:  XHANNERZOZVNJM-BJUDXGSMSA-N

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: 314.17

Molecular Weight (Monoisotopic): 314.0280

AlogP: 2.64

#Rotatable Bonds: 1

Polar Surface Area: 16.13

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.97

CX LogP: 2.33

CX LogD: 2.19

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.74

Np Likeness Score: 0.07

References

1. Ding YS, Kil KE, Lin KS, Ma W, Yokota Y, Carroll IF..  (2006)  A novel nicotinic acetylcholine receptor antagonist radioligand for PET studies.,  16  (4): [PMID:16289815] [10.1016/j.bmcl.2005.10.075]

Source

Source(1):

• Scientific Literature