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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL653
CHEMBL653
Compound Name NIZATIDINE
ChEMBL Synonyms LY-139037 | Axid ar | Axid | Nizatidine
Max Phase 0
Trade Names
Molecular Formula C12H21N5O2S2

Additional synonyms for CHEMBL653 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN\C(=C/[N+](=O)[O-])\NCCSCc1csc(CN(C)C)n1
Standard InChI InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-2 ...
Download InChI
Standard InChI Key SGXXNSQHWDMGGP-IZZDOVSWSA-N

Sources

  • DrugMatrix
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL653

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
331.5 331.1137 1.32 10 83.33 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 2 0 7 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.31 -.49 -.69 1 21 0.38

Structural Alerts

There are 5 structural alerts for CHEMBL653. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SGXXNSQHWDMGGP-IZZDOVSWSA-N
PubChem SID: 11112849
Wikipedia Nizatidine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL653



ChemicalBook CB9739336
eMolecules 17497581
Guide to Pharmacology 7248
Human Metabolome Database HMDB0014723
KEGG Ligand C07270
LINCS LSM-42962
MolPort MolPort-003-849-605
NIH Clinical Collection SAM001246752
PharmGKB PA164752234
PubChem 3033637
PubChem: Drugs of the Future 12012865
PubChem: Thomson Pharma 14801956
SureChEMBL SCHEMBL769
ZINC ZINC000001530736

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/SGXXNSQHWDMGGP-IZZDOVSWSA-N spacer
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