3-(1-Ethyl-1H-imidazol-4-yl)-pyridine

ID: ALA361364

Chembl Id: CHEMBL361364

Cas Number: 837376-59-7

PubChem CID: 11480732

Max Phase: Preclinical

Molecular Formula: C10H11N3

Molecular Weight: 173.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCn1cnc(-c2cccnc2)c1

Standard InChI:  InChI=1S/C10H11N3/c1-2-13-7-10(12-8-13)9-4-3-5-11-6-9/h3-8H,2H2,1H3

Standard InChI Key:  RBKCNBISIDBWKZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA361364

   3-(1-Ethyl-1H-imidazol-4-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: 173.22

Molecular Weight (Monoisotopic): 173.0953

AlogP: 1.97

#Rotatable Bonds: 2

Polar Surface Area: 30.71

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.47

CX LogP: 1.25

CX LogD: 1.25

Aromatic Rings: 2

Heavy Atoms: 13

QED Weighted: 0.69

Np Likeness Score: -1.61

References

1. Denton TT, Zhang X, Cashman JR..  (2005)  5-substituted, 6-substituted, and unsubstituted 3-heteroaromatic pyridine analogues of nicotine as selective inhibitors of cytochrome P-450 2A6.,  48  (1): [PMID:15634016] [10.1021/jm049696n]

2. PubChem BioAssay data set, 

3.  (2013)  Synthetic compounds and derivatives as modulators of smoking or nicotine ingestion and lung cancer, 

4.  (2013)  Synthetic compounds and derivatives as modulators of smoking or nicotine ingestion and lung cancer, 

Source

Source(4):

• Scientific Literature
• PubChem BioAssays
• BindingDB Database
• Patent Bioactivity Data