Details of the Drug

General Information of Drug (ID: DMIBRYM)

• Drug Name: 2-Hex-5-enyl-5-nonyl-pyrrolidine
• Synonyms: 2-hex-5-enyl-5-nonylpyrrolidine; CHEMBL417618; 100594-88-5; 2-hex-5-enyl-5-nonyl-pyrrolidine; Pyrrolidine, 2-(5-hexenyl)-5-nonyl-; AC1L481F; 2-(5-hexenyl)-5-nonylpyrrolidine; BDBM50284429

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 279.5
  Logarithm of the Partition Coefficient (xlogp); 7.3
  Rotatable Bond Count (rotbonds); 13
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 1
• Chemical Identifiers:
  Formula: C19H37N
  IUPAC Name: 2-hex-5-enyl-5-nonylpyrrolidine
  Canonical SMILES: CCCCCCCCCC1CCC(N1)CCCCC=C
  InChI: InChI=1S/C19H37N/c1-3-5-7-9-10-11-13-15-19-17-16-18(20-19)14-12-8-6-4-2/h4,18-20H,2-3,5-17H2,1H3
  InChIKey: VJYHAIYEEJOCLT-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 180891
  CAS Number: 100594-88-5
  TTD ID: D0O1JC

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 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

References

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