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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1509442
CHEMBL1509442
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H18N2O2

Additional synonyms for CHEMBL1509442 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1(C)CC(CC(C)(CN=C=O)C1)N=C=O
Standard InChI InChI=1S/C12H18N2O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8- ...
Download InChI
Standard InChI Key NIMLQBUJDJZYEJ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1509442

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
222.3 222.1368 2.24 3 58.86 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 4.84 4.84 0 16 0.54

Structural Alerts

There are 8 structural alerts for CHEMBL1509442. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NIMLQBUJDJZYEJ-UHFFFAOYSA-N
PubChem SID: 144208718 SID: 144210618 SID: 17388965 SID: 26753097

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1509442



ACToR 101701-80-8 4098-71-9 53880-05-0
ChEBI 53214
ChemicalBook CB4130253
eMolecules 497265
EPA CompTox Dashboard DTXSID0023826
IBM Patent System 7CE0183AE5B22874487F519B829DFD35
Mcule MCULE-9344603023
MolPort MolPort-003-929-950
Nikkaji J53.651B
PubChem 169132
PubChem: Thomson Pharma 14797989
SureChEMBL SCHEMBL15846

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