Details of the Drug

General Information of Drug (ID: DML4DSG)

Drug Name
5-((1H-imidazol-1-yl)methyl)-7,8-dihydroquinoline
Synonyms CHEMBL53068; dihydroquinoline 44; BDBM10025; ZINC13808186; 5-(1H-imidazol-1-ylmethyl)-7,8-dihydroquinoline; 5-[(Imidazol-1-yl)methyl]-7,8-dihydroquinoline
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) 211.26
Logarithm of the Partition Coefficient (xlogp) 1.2
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C13H13N3
IUPAC Name
5-(imidazol-1-ylmethyl)-7,8-dihydroquinoline
Canonical SMILES
C1CC2=C(C=CC=N2)C(=C1)CN3C=CN=C3
InChI
InChI=1S/C13H13N3/c1-3-11(9-16-8-7-14-10-16)12-4-2-6-15-13(12)5-1/h2-4,6-8,10H,1,5,9H2
InChIKey
DVAOHPCQHIOCSM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10774864
ChEBI ID
CHEMBL53068
TTD ID
D0Y0QI
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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.