Details of the Drug

General Information of Drug (ID: DM207CQ)

Drug Name
5-Chloro-3-ethyl-1-(4-fluoro-phenyl)-1H-indole
Synonyms
CHEMBL300907; 181116-12-1; 5-Chloro-3-ethyl-1-(4-fluoro-phenyl)-1H-indole; CTK0A6482; DTXSID30658199; BDBM50127987; ZINC13489982; AKOS030619591; 5-Chloro-3-ethyl-1-(4-fluorophenyl)-1H-indole; 1H-Indole, 5-chloro-3-ethyl-1-(4-fluorophenyl)-
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): 1 Molecular Weight (mw) 273.73
Logarithm of the Partition Coefficient (xlogp) 5.2
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C16H13ClFN
IUPAC Name
5-chloro-3-ethyl-1-(4-fluorophenyl)indole
Canonical SMILES
CCC1=CN(C2=C1C=C(C=C2)Cl)C3=CC=C(C=C3)F
InChI
InChI=1S/C16H13ClFN/c1-2-11-10-19(14-6-4-13(18)5-7-14)16-8-3-12(17)9-15(11)16/h3-10H,2H2,1H3
InChIKey
APVXBLPJSJGGAJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44297094
ChEBI ID
CHEMBL300907
CAS Number
181116-12-1
TTD ID
D01PIU
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Voltage-gated potassium channel Kv11.1 (KCNH2) TTQ6VDM KCNH2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Characterization of HERG potassium channel inhibition using CoMSiA 3D QSAR and homology modeling approaches. Bioorg Med Chem Lett. 2003 May 19;13(10):1829-35.