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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL104264
CHEMBL104264
Compound Name
ChEMBL Synonyms H-89 | H-89 Chloride
Max Phase 0
Trade Names
Molecular Formula C20H20BrN3O2S

Additional synonyms for CHEMBL104264 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Brc1ccc(\C=C\CNCCNS(=O)(=O)c2cccc3cnccc23)cc1
Standard InChI InChI=1S/C20H20BrN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14- ...
Download InChI
Standard InChI Key ZKZXNDJNWUTGDK-NSCUHMNNSA-N

Sources

  • AstraZeneca Deposited Data
  • Patent Bioactivity Data
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL104264

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
446.4 445.046 3.58 8 71.09 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.4 7.72 3.24 2.68 3 27 0.52

Structural Alerts

There are 7 structural alerts for CHEMBL104264. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZKZXNDJNWUTGDK-NSCUHMNNSA-N
PubChem SID: 26755654 SID: 26755655 SID: 50110953

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL104264



ACToR 127243-85-0
BindingDB 15211
Brenda 6746 146829 2118 172151
DrugBank DB07995
eMolecules 1934398
FDA SRS M876330O56
Guide to Pharmacology 5983
LINCS LSM-42924
MolPort MolPort-003-845-335
Nikkaji J749.446G J487.059J
PDBe IQB
PubChem 449241
PubChem: Thomson Pharma 14833062
SureChEMBL SCHEMBL123495
ZINC ZINC000002043204

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