CIMETIDINE

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC A02BA01
UNII 80061L1WGD
EPA CompTox DTXSID4020329

Structure

InChI Key AQIXAKUUQRKLND-UHFFFAOYSA-N
Smiles CN/C(=N\CCSCc1nc[nH]c1C)NC#N
InChI
InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H16N6S
Molecular Weight 252.35
AlogP 0.6
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 88.89
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 17.0

Pharmacology

Mechanism of Action Action Reference
Histamine H2 receptor antagonist ANTAGONIST ISBN
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 820 - - -
Enzyme
- 820 - - 0-1
Ion channel Voltage-gated ion channel Voltage-gated sodium channel
- - - - 0-4.1
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Acetylcholine receptor
- - - - 2-2
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Histamine receptor
- 140-781 251.19-954.99 70-501.19 43-43
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - -6.2-120.2
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC22 family of organic cation and anion transporters
- - - - 4.13-8.1
Transporter Primary active transporter ATP-binding cassette ABCB subfamily
- - - - 4
Transporter Primary active transporter P-type ATPase Hydrogen potassium ATPase
- 820 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Canis lupus familiaris
- - - - 1.02-53
Cavia porcellus
- - 263.03-954.99 302-501.19 0-43
Cricetulus griseus
- - - - 96.42-120.2
Homo sapiens
- 140-500 - 70-490 -6.2-40.3
Oryctolagus cuniculus
- 820 - - -
Rattus norvegicus
- - - - -42.2-80.6

Target Conservation

Protein: Histamine H2 receptor
Description: Histamine H2 receptor
Organism : Homo sapiens
P25021 ENSG00000113749

Environmental Exposure

Environmental Exposure Map
Countries
Croatia
Czech Republic
Germany
Hungary
Romania
Serbia
Slovakia
Slovenia
USA
Vietnam

Cross References

Resources Reference
ChEBI 3699
ChEMBL CHEMBL30
DrugBank DB00501
DrugCentral 645
FDA SRS 80061L1WGD
Human Metabolome Database HMDB0014644
Guide to Pharmacology 1231
KEGG C06952
PharmGKB PA449001
PubChem 2756
SureChEMBL SCHEMBL1093
ZINC ZINC000018115268
CONTENTS