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GtoPdb Ligand ID: 6188

Synonyms: AK120413
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 41.57
Molecular weight 333.22
XLogP 5.41
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CCC(Cc1cnc([nH]1)CCc1ccc(cc1)c1ccccn1)(C)C
Isomeric SMILES CCC(Cc1cnc([nH]1)CCc1ccc(cc1)c1ccccn1)(C)C
InChI InChI=1S/C22H27N3/c1-4-22(2,3)15-19-16-24-21(25-19)13-10-17-8-11-18(12-9-17)20-7-5-6-14-23-20/h5-9,11-12,14,16H,4,10,13,15H2,1-3H3,(H,24,25)
InChI Key WVAKRQOMAINQPU-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]pyridine
Synonyms
AK120413
Database Links
CAS Registry No. 1021937-07-4 (source: SciFinder)
ChEMBL Ligand CHEMBL1091720
GtoPdb PubChem SID 178102809
PubChem CID 25025860
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