2-Methyl-5-(1-methyl-pyrrolidin-2-yl)-pyridine

ID: ALA294757

Chembl Id: CHEMBL294757

Cas Number: 101540-79-8

PubChem CID: 5020711

Max Phase: Preclinical

Molecular Formula: C11H16N2

Molecular Weight: 176.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(C2CCCN2C)cn1

Standard InChI:  InChI=1S/C11H16N2/c1-9-5-6-10(8-12-9)11-4-3-7-13(11)2/h5-6,8,11H,3-4,7H2,1-2H3

Standard InChI Key:  SWNIAVIKMKSDBJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA294757

   (+/-)-6-Methylnicotine

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: 176.26

Molecular Weight (Monoisotopic): 176.1313

AlogP: 2.16

#Rotatable Bonds: 1

Polar Surface Area: 16.13

Molecular Species: BASE

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.50

CX LogP: 1.29

CX LogD: 0.16

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.65

Np Likeness Score: -0.33

References

1. Lee M, Dukat M, Liao L, Flammia D, Damaj MI, Martin B, Glennon RA..  (2002)  A comparison of the binding of three series of nicotinic ligands.,  12  (15): [PMID:12113825] [10.1016/s0960-894x(02)00298-6]

2. Dukat M, El-Zahabi M, Ferretti G, Damaj MI, Martin BR, Young R, Glennon RA..  (2002)  (-)6-n-Propylnicotine antagonizes the antinociceptive effects of (-)nicotine.,  12  (20): [PMID:12270194] [10.1016/s0960-894x(02)00614-5]

3. Ramunno A, Dukat M, Lee M, Young R, El-Zahabi M, Damaj MI, Martin B, Glennon RA..  (2005)  6-(2-Phenylethyl)nicotine: a novel nicotinic cholinergic receptor ligand.,  15  (13): [PMID:15925512] [10.1016/j.bmcl.2005.04.072]

4. Dukat M, Ramunno A, Banzi R, Damaj MI, Martin B, Glennon RA..  (2005)  3-(2-Aminoethyl)pyridine analogs as alpha4beta2 nicotinic cholinergic receptor ligands.,  15  (19): [PMID:16039854] [10.1016/j.bmcl.2005.06.053]

Source

Source(1):

• Scientific Literature