Details of the Drug

General Information of Drug (ID: DM81KD2)

Drug Name
tiotidine
Synonyms
Tiotidine; TIOTIDINE; 69014-14-8; [3H]tiotidine; ICI 125,211; ICI-125211; Tiotidine [USAN:INN]; Tiotidinum [INN-Latin]; UNII-EZU9AIZ69M; Tiotidina [INN-Spanish]; EZU9AIZ69M; NCGC00163256-01; DSSTox_CID_26341; 2-Cyano-1-(2-(((2-((diaminomethylene)amino)-4-thiazolyl)methyl)thio)ethyl)-3-methylguanidine; DSSTox_RID_81545; DSSTox_GSID_46341; Tiotidinum; Tiotidina; 2-guanidino-4-(2-(2-cyano-3-methylguanidino)ethylthiomethyl)thiazole; [3H]-tiotidine; Guanidine,; ICI 125,211
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) 312.4
Logarithm of the Partition Coefficient (xlogp) -0.4
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C10H16N8S2
IUPAC Name
1-cyano-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methylguanidine
Canonical SMILES
CN=C(NCCSCC1=CSC(=N1)N=C(N)N)NC#N
InChI
InChI=1S/C10H16N8S2/c1-14-9(16-6-11)15-2-3-19-4-7-5-20-10(17-7)18-8(12)13/h5H,2-4H2,1H3,(H2,14,15,16)(H4,12,13,17,18)
InChIKey
YDDXVAXDYKBWDX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
50287
ChEBI ID
CHEMBL269646
CAS Number
69014-14-8
TTD ID
D0E7AZ
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Histamine H2 receptor (H2R) TTQHJ1K HRH2_HUMAN Antagonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction 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: 3959).
2 Heterologous expression of rat epitope-tagged histamine H2 receptors in insect Sf9 cells. Br J Pharmacol. 1997 Nov;122(5):867-74.