Details of the Drug

General Information of Drug (ID: DMK57W2)

Drug Name

5-Ethyl-3-(2-pyrrolidin-1-yl-ethyl)-1H-indole

Synonyms

CHEMBL49048; 5-Ethyl-3-(2-pyrrolidin-1-yl-ethyl)-1H-indole; SCHEMBL8506288; PWLIYMBPGFVKOO-UHFFFAOYSA-N; BDBM50090520; 3-(2-Pyrrolizinoethyl)-5-ethyl-1H-indole; 5-ethyl-3-(2-pyrrolidinylethyl) -1H-indole

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): 0

Molecular Weight (mw)

242.36

Logarithm of the Partition Coefficient (xlogp)

3.3

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C16H22N2
IUPAC Name: 5-ethyl-3-(2-pyrrolidin-1-ylethyl)-1H-indole
Canonical SMILES: CCC1=CC2=C(C=C1)NC=C2CCN3CCCC3
InChI: InChI=1S/C16H22N2/c1-2-13-5-6-16-15(11-13)14(12-17-16)7-10-18-8-3-4-9-18/h5-6,11-12,17H,2-4,7-10H2,1H3
InChIKey: PWLIYMBPGFVKOO-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 15870567
TTD ID: D03KPA

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
5-HT 1B receptor (HTR1B)	TTK8CXU	5HT1B_HUMAN	Inhibitor	[1]
5-HT 1D receptor (HTR1D)	TT6MSOK	5HT1D_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	5-Alkyltryptamine derivatives as highly selective and potent 5-HT1D receptor agonists. Bioorg Med Chem Lett. 2000 Aug 7;10(15):1707-9.