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]
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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: CHEBI:7851
CAS Number: 70-22-4
TTD ID: D0L1XR

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]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Endothelin-1 (EDN1)	OTZCACEG	EDN1_HUMAN	Gene/Protein Processing	[4]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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.
4	?-adrenoceptors and muscarinic receptors mediate opposing effects on endothelin-1 expression in human lung fibroblasts. Eur J Pharmacol. 2012 Sep 15;691(1-3):218-24. doi: 10.1016/j.ejphar.2012.07.002. Epub 2012 Jul 13.