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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL274525
CHEMBL274525
Compound Name ABT-418
ChEMBL Synonyms ABT-418
Max Phase 0
Trade Names
Molecular Formula C9H14N2O

Additional synonyms for CHEMBL274525 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1CCC[C@H]1c2onc(C)c2
Standard InChI InChI=1S/C9H14N2O/c1-7-6-9(12-10-7)8-4-3-5-11(8)2/h6,8H,3-5H ...
Download InChI
Standard InChI Key ILLGYRJAYAAAEW-QMMMGPOBSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL274525

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
166.2 166.1106 1.31 1 29.27 BASE


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
- 8.89 .61 -.88 1 12 0.63

Structural Alerts

There are no structural alerts for CHEMBL274525

Compound Cross References

ChemSpider ChemSpider:ILLGYRJAYAAAEW-QMMMGPOBSA-N
PubChem SID: 90341586
Wikipedia ABT-418

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL274525



ACToR 147402-53-7
BindingDB 50035398
EPA CompTox Dashboard DTXSID10163711
FDA SRS B9I6MZL7BW
IBM Patent System B7F7DE1D3182774EBDE1A82FAB87BCB3
Nikkaji J588.286I
PubChem 119380
PubChem: Thomson Pharma 15147105 15147104
SureChEMBL SCHEMBL194161
ZINC ZINC000003786099

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