Details of the Drug

General Information of Drug (ID: DMA2GIE)

Drug Name
5-(2-(1H-imidazol-1-yl)ethyl)quinoline
Synonyms CHEMBL54803; quinoline 33; BDBM10028; ZINC13808193; 5-[2-(Imidazol-1-yl)ethyl]quinoline; 5-[2-(1H-imidazol-1-yl)ethyl]quinoline
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 223.27
Logarithm of the Partition Coefficient (xlogp) 2.2
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C14H13N3
IUPAC Name
5-(2-imidazol-1-ylethyl)quinoline
Canonical SMILES
C1=CC(=C2C=CC=NC2=C1)CCN3C=CN=C3
InChI
InChI=1S/C14H13N3/c1-3-12(6-9-17-10-8-15-11-17)13-4-2-7-16-14(13)5-1/h1-5,7-8,10-11H,6,9H2
InChIKey
AVFNKJKCERQPJI-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10751574
TTD ID
D0X8UK

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Aromatase (CYP19A1) TTSZLWK CP19A_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Fast three dimensional pharmacophore virtual screening of new potent non-steroid aromatase inhibitors. J Med Chem. 2009 Jan 8;52(1):143-50.