Details of the Drug

General Information of Drug (ID: DM7KDQV)

Drug Name
2-Hex-5-enyl-5-non-8-enyl-pyrrolidine
Synonyms
2-Hex-5-enyl-5-non-8-enyl-pyrrolidine; CHEMBL14599; 2-(5-Hexenyl)-5-(8-nonenyl)pyrrolidine; 100594-86-3; 2-Hex-5-enyl-5-non-8-enylpyr; ACMC-20m3ob; Pyrrolidine, 2-(5-hexenyl)-5-(8-nonenyl)-; CTK0I4208; YCQNSAJAZIVRFR-UHFFFAOYSA-N; AC1L4819; BDBM50284428
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): 2 Molecular Weight (mw) 277.5
Logarithm of the Partition Coefficient (xlogp) 6.8
Rotatable Bond Count (rotbonds) 13
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C19H35N
IUPAC Name
2-hex-5-enyl-5-non-8-enylpyrrolidine
Canonical SMILES
C=CCCCCCCCC1CCC(N1)CCCCC=C
InChI
InChI=1S/C19H35N/c1-3-5-7-9-10-11-13-15-19-17-16-18(20-19)14-12-8-6-4-2/h3-4,18-20H,1-2,5-17H2
InChIKey
YCQNSAJAZIVRFR-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
180889
CAS Number
100594-86-3
TTD ID
D0C6QF

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Acetylcholinesterase (AChE) TT1RS9F ACES_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Acetylcholinesterase (AChE) DTT ACHE 6.39E-02 -1.07 -1.15
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Acetylcholinesterase inhibition by alkaloids of the ant's venom Monomorium minutum, Bioorg. Med. Chem. Lett. 5(11):1131-1132 (1995).