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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL454712
CHEMBL454712
Compound Name MARSANIDINE HYDROCHLORIDE
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C10H12ClN5

Additional synonyms for CHEMBL454712 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cl.C1CNC(=Nn2ncc3ccccc23)N1
Standard InChI InChI=1S/C10H11N5.ClH/c1-2-4-9-8(3-1)7-13-15(9)14-10-11-5-6- ...
Download InChI
Standard InChI Key CZZVSAOXXFVPJR-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL454712

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
201.2 201.1014 0.35 1 54.24 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.26 1.3 1.06 2 15 0.7

Structural Alerts

There are 1 structural alerts for CHEMBL454712. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CZZVSAOXXFVPJR-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL454712



PubChem 24882006
PubChem: Thomson Pharma 50137764

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