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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1210710
CHEMBL1210710
Compound Name SB-399885
ChEMBL Synonyms SB-399885
Max Phase 0
Trade Names
Molecular Formula C18H21Cl2N3O4S

Additional synonyms for CHEMBL1210710 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(cc1N2CCNCC2)S(=O)(=O)Nc3cc(Cl)cc(Cl)c3OC
Standard InChI InChI=1S/C18H21Cl2N3O4S/c1-26-17-4-3-13(11-16(17)23-7-5-21-6 ...
Download InChI
Standard InChI Key ATKZKAYWARYLBW-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1210710

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
446.4 445.063 3.2 6 88.28 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 0 7 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.04 8.86 2.87 1.15 2 28 0.71

Structural Alerts

There are 2 structural alerts for CHEMBL1210710. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ATKZKAYWARYLBW-UHFFFAOYSA-N
Wikipedia SB-399,885

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1210710



BindingDB 50419052
eMolecules 11313236
Guide to Pharmacology 3241
IBM Patent System 5F57C73B6BB4A59D8B19822EA41B6A29
MolPort MolPort-023-276-687
PubChem 6918649
PubChem: Drugs of the Future 12015655
PubChem: Thomson Pharma 14906235
SureChEMBL SCHEMBL5459605
ZINC ZINC000003973612

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