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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL286346
CHEMBL286346
Compound Name RO-54864
ChEMBL Synonyms Ro-5-4864
Max Phase 0
Trade Names
Molecular Formula C16H12Cl2N2O

Additional synonyms for CHEMBL286346 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1C(=O)CN=C(c2ccc(Cl)cc2)c3cc(Cl)ccc13
Standard InChI InChI=1S/C16H12Cl2N2O/c1-20-14-7-6-12(18)8-13(14)16(19-9-15( ...
Download InChI
Standard InChI Key PUMYFTJOWAJIKF-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL286346

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
319.2 318.0327 3.81 1 32.67 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 0 0 3 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 3.08 3.74 3.74 2 21 0.79

Structural Alerts

There are no structural alerts for CHEMBL286346

Compound Cross References

ChemSpider ChemSpider:PUMYFTJOWAJIKF-UHFFFAOYSA-N
PubChem SID: 56422877 SID: 855615

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL286346



ACToR 14439-61-3
BindingDB 22040
eMolecules 491007
EPA CompTox Dashboard DTXSID3041116
FDA SRS 2QW0IK1742
IBM Patent System 6AD246C0C299CA078DC0660BD966329E
Mcule MCULE-5708714981
MolPort MolPort-002-801-377
Nikkaji J23.706J
PubChem 1688
PubChem: Thomson Pharma 15396253
SureChEMBL SCHEMBL60200
ZINC ZINC000000347533

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