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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2047851
CHEMBL2047851
Compound Name
ChEMBL Synonyms PF-04859989
Max Phase 0
Trade Names
Molecular Formula C9H10N2O2

Additional synonyms for CHEMBL2047851 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES N[C@H]1Cc2ccccc2N(O)C1=O
Standard InChI InChI=1S/C9H10N2O2/c10-7-5-6-3-1-2-4-8(6)11(13)9(7)12/h1-4,7 ...
Download InChI
Standard InChI Key HYTRYTZFJVVZAF-ZETCQYMHSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2047851

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
178.2 178.0742 0.21 0 66.56 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 4 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.37 6.42 -.74 -.87 1 13 0.56

Structural Alerts

There are 2 structural alerts for CHEMBL2047851. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HYTRYTZFJVVZAF-ZETCQYMHSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2047851



BindingDB 50386292
Brenda 209120
Guide to Pharmacology 9038
IBM Patent System D813B1645D06A84143B8261DC0BA76B4
Mcule MCULE-6531593680
MolPort MolPort-027-845-532
PubChem 22868923
SureChEMBL SCHEMBL2132616
ZINC ZINC000006117343

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