Details of the Drug

General Information of Drug (ID: DMQJ26K)

Drug Name
7-Pyrrolidin-1-yl-hept-5-yn-2-one
Synonyms CHEMBL167419; 7-pyrrolidin-1-ylhept-5-yn-2-one; AC1Q5CHA; AC1L2EX8; BDBM50212578
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) 179.26
Logarithm of the Partition Coefficient (xlogp) 0.9
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C11H17NO
IUPAC Name
7-pyrrolidin-1-ylhept-5-yn-2-one
Canonical SMILES
CC(=O)CCC#CCN1CCCC1
InChI
InChI=1S/C11H17NO/c1-11(13)7-3-2-4-8-12-9-5-6-10-12/h3,5-10H2,1H3
InChIKey
DBUFGNBWZXFABF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
19814
TTD ID
D0B8AQ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Muscarinic acetylcholine receptor M1 (CHRM1) TTZ9SOR ACM1_HUMAN Inhibitor [1]
Muscarinic acetylcholine receptor M2 (CHRM2) TTYEG6Q ACM2_HUMAN Inhibitor [1]
Muscarinic acetylcholine receptor M3 (CHRM3) TTQ13Z5 ACM3_HUMAN Inhibitor [1]
Muscarinic acetylcholine receptor M4 (CHRM4) TTQ3JTF ACM4_HUMAN Inhibitor [1]
Muscarinic acetylcholine receptor M5 (CHRM5) TTH18TF ACM5_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
Muscarinic acetylcholine receptor M1 (CHRM1) DTT CHRM1 5.59E-01 0.19 0.41
Muscarinic acetylcholine receptor M2 (CHRM2) DTT CHRM2 5.59E-01 0.19 0.41
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Cholinergic agents: aldehyde, ketone, and oxime analogues of the muscarinic agonist UH5, Bioorg. Med. Chem. Lett. 2(8):803-808 (1992).