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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL48643
CHEMBL48643
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H12Cl2N2

Additional synonyms for CHEMBL48643 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1c2CCCCc2nc3cc(Cl)cc(Cl)c13
Standard InChI InChI=1S/C13H12Cl2N2/c14-7-5-9(15)12-11(6-7)17-10-4-2-1-3-8( ...
Download InChI
Standard InChI Key ISUJWDYWYFLQFP-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL48643

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
267.2 266.0378 4 0 38.91 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 2 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.06 3.5 3.34 2 17 0.78

Structural Alerts

There are 1 structural alerts for CHEMBL48643. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ISUJWDYWYFLQFP-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL48643



BindingDB 10516
Nikkaji J1.563.905I
PubChem 10858442
PubChem: Thomson Pharma 15901983
SureChEMBL SCHEMBL15168338
ZINC ZINC000013492737

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