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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL552385
CHEMBL552385
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H13Cl2N5S

Additional synonyms for CHEMBL552385 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cc(Nc2nc(Sc3ccc(Cl)c(Cl)c3)nc4ccccc24)n[nH]1
Standard InChI InChI=1S/C18H13Cl2N5S/c1-10-8-16(25-24-10)22-17-12-4-2-3-5-1 ...
Download InChI
Standard InChI Key DXMLBGPNBMGQFP-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL552385

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
402.3 401.0269 5.86 4 66.49 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 1 5 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 4.42 6.43 6.43 4 26 0.42

Structural Alerts

There are no structural alerts for CHEMBL552385

Compound Cross References

ChemSpider ChemSpider:DXMLBGPNBMGQFP-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL552385



BindingDB 50293682
IBM Patent System EE389554701268E047CB39442B5BFD6F ABE00342FCA035B85B02DE3E26FA3808
PubChem 10157920
PubChem: Thomson Pharma 15151080
SureChEMBL SCHEMBL2205554
ZINC ZINC000034341021

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