3-Bromo-5-(1-methyl-pyrrolidin-2-yl)-pyridine

ID: ALA61772

Chembl Id: CHEMBL61772

Cas Number: 71719-09-0

PubChem CID: 11032027

Max Phase: Preclinical

Molecular Formula: C10H13BrN2

Molecular Weight: 241.13

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCCC1c1cncc(Br)c1

Standard InChI:  InChI=1S/C10H13BrN2/c1-13-4-2-3-10(13)8-5-9(11)7-12-6-8/h5-7,10H,2-4H2,1H3

Standard InChI Key:  VKHLFAFBADEABG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA61772

   3-Bromo-5-(1-methyl-pyrrolidin-2-yl)-pyridine

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: 241.13

Molecular Weight (Monoisotopic): 240.0262

AlogP: 2.61

#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: 1.93

CX LogD: 1.80

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.75

Np Likeness Score: -0.55

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. Cosford ND, Bleicher L, Herbaut A, McCallum JS, Vernier JM, Dawson H, Whitten JP, Adams P, Chavez-Noriega L, Correa LD, Crona JH, Mahaffy LS, Menzaghi F, Rao TS, Reid R, Sacaan AI, Santori E, Stauderman KA, Whelan K, Lloyd GK, McDonald IA..  (1996)  (S)-(-)-5-ethynyl-3-(1-methyl-2-pyrrolidinyl)pyridine maleate (SIB-1508Y): a novel anti-parkinsonian agent with selectivity for neuronal nicotinic acetylcholine receptors.,  39  (17): [PMID:8765504] [10.1021/jm960328w]

3. 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]

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]

5. 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