Details of the Drug

General Information of Drug (ID: DMXGRMB)

Drug Name
5-Isopropyl-3-(2-pyrrolidin-1-yl-ethyl)-1H-indole
Synonyms CHEMBL297660; 5-Isopropyl-3-(2-pyrrolidin-1-yl-ethyl)-1H-indole; SCHEMBL8507362; BDBM50090518; 3-(2-Pyrrolizinoethyl)-5-isopropyl-1H-indole
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) 256.399
Logarithm of the Partition Coefficient (xlogp) 3.6
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C17H24N2
IUPAC Name
5-propan-2-yl-3-(2-pyrrolidin-1-ylethyl)-1H-indole
Canonical SMILES
CC(C)C1=CC2=C(C=C1)NC=C2CCN3CCCC3
InChI
InChI=1S/C17H24N2/c1-13(2)14-5-6-17-16(11-14)15(12-18-17)7-10-19-8-3-4-9-19/h5-6,11-13,18H,3-4,7-10H2,1-2H3
InChIKey
BCHGFZYQLYUXBO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10912152
ChEBI ID
CHEMBL297660
TTD ID
D0K9MT
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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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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.