Details of the Drug

General Information of Drug (ID: DMRXW3U)

• Drug Name: 2-Hex-5-enyl-5-non-8-enyl-3,4-dihydro-2H-pyrrole
• Synonyms: CHEMBL14196; 2-Hex-5-enyl-5-non-8-enyl-3,4-dihydro-2H-pyrrole; AC1LBGT2; 2-(1-Non-8-enyl)-5-(1-hex-5-enyl)-pyrroline; CTK5J4228; JRNMZRPLKGPMHB-UHFFFAOYSA-N; BDBM50284426; 2-(5-Hexenyl)-5-(8-nonenyl)-3,4-dihydro-2H-pyrrole #; 2-(1-Non-8-enyl)-5-(1-hex-5-enyl).delta.1--pyrroline

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); 275.5
  Logarithm of the Partition Coefficient (xlogp); 6
  Rotatable Bond Count (rotbonds); 13
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 1
• Chemical Identifiers:
  Formula: C19H33N
  IUPAC Name: 2-hex-5-enyl-5-non-8-enyl-3,4-dihydro-2H-pyrrole
  Canonical SMILES: C=CCCCCCCCC1=NC(CC1)CCCCC=C
  InChI: InChI=1S/C19H33N/c1-3-5-7-9-10-11-13-15-19-17-16-18(20-19)14-12-8-6-4-2/h3-4,18H,1-2,5-17H2
  InChIKey: JRNMZRPLKGPMHB-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 557705
  TTD ID: D09ZGN

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).