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

ID: ALA103566

Chembl Id: CHEMBL103566

PubChem CID: 44332767

Max Phase: Preclinical

Molecular Formula: C15H24N2

Molecular Weight: 232.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCc1ccc(C2CCCN2C)cn1

Standard InChI:  InChI=1S/C15H24N2/c1-3-4-5-7-14-10-9-13(12-16-14)15-8-6-11-17(15)2/h9-10,12,15H,3-8,11H2,1-2H3

Standard InChI Key:  BDIDSZSQSQZXNC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA103566

   5-(1-Methylpyrrolidin-2-yl)-2-pentylpyridine

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: 232.37

Molecular Weight (Monoisotopic): 232.1939

AlogP: 3.58

#Rotatable Bonds: 5

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: 8.49

CX LogP: 3.33

CX LogD: 2.20

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.72

Np Likeness Score: 0.03

References

1. 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]

Source

Source(1):

• Scientific Literature