EBROTIDINE

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Synonyms
Status
Molecule Category Free-form
UNII TMZ3IBW2OW
EPA CompTox DTXSID80143601

Structure

InChI Key ZQHFZHPUZXNPMF-UHFFFAOYSA-N
Smiles NC(N)=Nc1nc(CSCCN/C=N/S(=O)(=O)c2ccc(Br)cc2)cs1
InChI
InChI=1S/C14H17BrN6O2S3/c15-10-1-3-12(4-2-10)26(22,23)19-9-18-5-6-24-7-11-8-25-14(20-11)21-13(16)17/h1-4,8-9H,5-7H2,(H,18,19)(H4,16,17,20,21)

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H17BrN6O2S3
Molecular Weight 477.44
AlogP 2.45
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 9.0
Polar Surface Area 133.32
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 26.0

Pharmacology

Mechanism of Action Action Reference
Histamine H2 receptor antagonist ANTAGONIST PubMed PubMed PubMed PubMed

Target Conservation

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

Cross References

Resources Reference
ChEBI 135774
ChEMBL CHEMBL1742471
DrugCentral 979
FDA SRS TMZ3IBW2OW
Human Metabolome Database HMDB0041885
PubChem 65869
SureChEMBL SCHEMBL33956
ZINC ZINC000003952167
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