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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL285063
CHEMBL285063
Compound Name
ChEMBL Synonyms PD-168393
Max Phase 0
Trade Names
Molecular Formula C17H13BrN4O

Additional synonyms for CHEMBL285063 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Brc1cccc(Nc2ncnc3ccc(NC(=O)C=C)cc23)c1
Standard InChI InChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-1 ...
Download InChI
Standard InChI Key HTUBKQUPEREOGA-UHFFFAOYSA-N

Sources

  • BindingDB Database
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL285063

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
369.2 368.0273 4.26 4 66.91 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
12.19 5.33 2.44 2.44 3 23 0.67

Structural Alerts

There are 9 structural alerts for CHEMBL285063. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HTUBKQUPEREOGA-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL285063



ACToR 3968-03-4
BindingDB 4567
Brenda 62616
ChEBI 131504
DrugBank DB07662
eMolecules 1988402
EPA CompTox Dashboard DTXSID80274444
FDA SRS 3R996Y9T0I
IBM Patent System E9D84451A659F2E811935D429ECA3A54
MolPort MolPort-035-395-765
Nikkaji J1.035.909K
PDBe DJK
PubChem 4708
PubChem: Thomson Pharma 14877295
Selleck pd168393
SureChEMBL SCHEMBL2680536
ZINC ZINC000001488208

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