Details of the Drug

General Information of Drug (ID: DMD8NHB)

Drug Name
pentylthio-TZTP
Synonyms
CHEMBL130715; GTPL304; SCHEMBL6912246; BDBM50003363; ZINC13456708; 1-methyl-3-(4-pentylsulfanyl-1,2,5-thiadiazol-3-yl)-5,6-dihydro-2H-pyridine; 1-Methyl-5-(4-pentylsulfanyl-[1,2,5]thiadiazol-3-yl)-1,2,3,6-tetrahydro-pyridine; 1,2,5,6-Tetrahydro-1-methyl-3-[4-pentylthio-1,2,5-thiadiazol-3-yl]pyridine
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 283.5
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C13H21N3S2
IUPAC Name
3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-pentylsulfanyl-1,2,5-thiadiazole
Canonical SMILES
CCCCCSC1=NSN=C1C2=CCCN(C2)C
InChI
InChI=1S/C13H21N3S2/c1-3-4-5-9-17-13-12(14-18-15-13)11-7-6-8-16(2)10-11/h7H,3-6,8-10H2,1-2H3
InChIKey
LRTWCQHCJKYNPS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10062394
ChEBI ID
CHEMBL130715
TTD ID
D0T6ID
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Muscarinic acetylcholine receptor (CHRM) TTOXS3C NOUNIPROTAC Agonist [2]
Muscarinic acetylcholine receptor M3 (CHRM3) TTQ13Z5 ACM3_HUMAN Agonist [2]
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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 M3 (CHRM3) DTT CHRM3 4.61E-07 -0.59 -0.73
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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: 304).
2 Positive cooperativity of acetylcholine and other agonists with allosteric ligands on muscarinic acetylcholine receptors. Mol Pharmacol. 1997 Jul;52(1):172-9.