Details of the Drug

General Information of Drug (ID: DMQHJTF)

Drug Name
Green tea
Synonyms
Oxotremorine; Oxytremorine; Oxotremorin; Tremorine, oxo-; 70-22-4; 2'-Oxopyrrolidino-1-pyrrolidino-4-butyne; MLS000766260; UNII-5RY0UWH1JL; EINECS 200-728-0; 5RY0UWH1JL; NSC 330497; 1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one; BRN 1530948; CHEMBL7634; 1-(4-(Pyrrolidin-1-yl)but-2-ynyl)pyrrolidin-2-one; CHEBI:7851; 2-PYRROLIDINONE, 1-(4-(1-PYRROLIDINYL)-2-BUTYNYL)-; RSDOPYMFZBJHRL-UHFFFAOYSA-N; 2-Pyrrolidinone, 1-[4-(1-pyrrolidinyl)-2-butynyl]-; Tocris-0843; Spectrum_001875; Spectrum_001448; AC1L1ILJ; Spectrum5_001099
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) 206.28
Logarithm of the Partition Coefficient (xlogp) 0.4
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C12H18N2O
IUPAC Name
1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one
Canonical SMILES
C1CCN(C1)CC#CCN2CCCC2=O
InChI
InChI=1S/C12H18N2O/c15-12-6-5-11-14(12)10-4-3-9-13-7-1-2-8-13/h1-2,5-11H2
InChIKey
RSDOPYMFZBJHRL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
4630
ChEBI ID
CHEMBL7634
CAS Number
70-22-4
TTD ID
D0L1XR
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Muscarinic acetylcholine receptor M2 (CHRM2) TTYEG6Q ACM2_HUMAN Agonist [2]
Squalene monooxygenase (SQLE) TTE14XG ERG1_HUMAN Inhibitor [3]
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 M2 (CHRM2) DTT CHRM2 4.61E-07 -0.59 -0.73
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 302).
2 Evaluation of muscarinic agonist-induced analgesia in muscarinic acetylcholine receptor knockout mice. Mol Pharmacol. 2002 Nov;62(5):1084-93.
3 Squalene epoxidase as hypocholesterolemic drug target revisited. Prog Lipid Res. 2003 Jan;42(1):37-50.