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], [2]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

206.28

Topological Polar Surface Area (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	[3]
Squalene monooxygenase (SQLE)	TTE14XG	ERG1_HUMAN	Inhibitor	[2]

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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	Squalene epoxidase as hypocholesterolemic drug target revisited. Prog Lipid Res. 2003 Jan;42(1):37-50.
3	Evaluation of muscarinic agonist-induced analgesia in muscarinic acetylcholine receptor knockout mice. Mol Pharmacol. 2002 Nov;62(5):1084-93.
4	Design, synthesis, and neurochemical evaluation of 5-(3-alkyl-1,2,4- oxadiazol-5-yl)-1,4,5,6-tetrahydropyrimidines as M1 muscarinic receptor agonists. J Med Chem. 1993 Apr 2;36(7):842-7.
5	6beta-Acetoxynortropane: a potent muscarinic agonist with apparent selectivity toward M2-receptors. J Med Chem. 1998 Jun 4;41(12):2047-55.
6	Demonstration of bladder selective muscarinic receptor binding by intravesical oxybutynin to treat overactive bladder. J Urol. 2004 Nov;172(5 Pt 1):2059-64.
7	Methylacridinium and its cholinergic properties. Neurotox Res. 2009 Nov;16(4):372-7.
8	Cholinergic regulation of the corpora allata in adult male loreyi leafworm Mythimna loreyi. Arch Insect Biochem Physiol. 2002 Apr;49(4):215-24.
9	Clinical pipeline report, company report or official report of FemmePharma.
10	Interpreting expression profiles of cancers by genome-wide survey of breadth of expression in normal tissues. Genomics 2005 Aug;86(2):127-41.
11	Beneficial effect of muscarinic-2 antagonist on dilated cardiomyopathy induced by autoimmune mechanism against muscarinic-2 receptor. J Cardiovasc Pharmacol. 2001 Oct;38 Suppl 1:S43-9.
12	Improving the oral efficacy of CNS drug candidates: discovery of highly orally efficacious piperidinyl piperidine M2 muscarinic receptor antagonists. J Med Chem. 2002 Dec 5;45(25):5415-8.
13	In vivo muscarinic cholinergic mediated effects of Lu 25-109, a M1 agonist and M2/M3 antagonist in vitro. Psychopharmacology (Berl). 1998 Jun;137(3):233-40.
14	Characterization of squalene epoxidase activity from the dermatophyte Trichophyton rubrum and its inhibition by terbinafine and other antimycotic agents. Antimicrob Agents Chemother. 1996 Feb;40(2):443-7.
15	Effects of squalene epoxidase inhibitors on Candida albicans. Antimicrob Agents Chemother. 1992 Aug;36(8):1779-81.
16	Ellagitannins and hexahydroxydiphenoyl esters as inhibitors of vertebrate squalene epoxidase. J Nat Prod. 2001 Aug;64(8):1010-4.
17	Synthesis and biological activity of a novel squalene epoxidase inhibitor, FR194738. Bioorg Med Chem Lett. 2004 Feb 9;14(3):633-7.