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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1204168
CHEMBL1204168
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H15BrClN3O2

Additional synonyms for CHEMBL1204168 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cl.COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OC
Standard InChI InChI=1S/C16H14BrN3O2.ClH/c1-21-14-7-12-13(8-15(14)22-2)18-9 ...
Download InChI
Standard InChI Key ZJOKWAWPAPMNIM-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1204168

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
360.2 359.0269 4.15 4 56.27 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 5.55 3.62 3.61 3 22 0.76

Structural Alerts

There are 2 structural alerts for CHEMBL1204168. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZJOKWAWPAPMNIM-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1204168



ChEBI 91075
eMolecules 8318309
EPA CompTox Dashboard DTXSID30171414
FDA SRS AHJ252P69N
Mcule MCULE-4251384564
MolPort MolPort-008-002-438
PubChem 11246488
PubChem: Thomson Pharma 16331165
Selleck PD-153035-hydrochloride
SureChEMBL SCHEMBL93918

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