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]
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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
CAS Number: 181116-12-1
TTD ID: D01PIU

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.