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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL59986
CHEMBL59986
Compound Name
ChEMBL Synonyms A-85380
Max Phase 0
Trade Names
Molecular Formula C9H12N2O

Additional synonyms for CHEMBL59986 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C(Oc1cccnc1)[C@@H]2CCN2
Standard InChI InChI=1S/C9H12N2O/c1-2-9(6-10-4-1)12-7-8-3-5-11-8/h1-2,4,6,8 ...
Download InChI
Standard InChI Key XKFMBGWHHBCWCD-QMMMGPOBSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL59986

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
164.2 164.095 0.82 3 34.15 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.15 .34 -2.24 1 12 0.72

Structural Alerts

There are no structural alerts for CHEMBL59986

Compound Cross References

ChemSpider ChemSpider:XKFMBGWHHBCWCD-QMMMGPOBSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL59986



BindingDB 50049750
Guide to Pharmacology 5460
IBM Patent System 4CA28C0C917692CF4BD1FE2F468F48EA
Nikkaji J720.813H
PubChem 5310969
PubChem: Thomson Pharma 15147064 14772491
SureChEMBL SCHEMBL676026
ZINC ZINC000003805142

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