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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1305040
CHEMBL1305040
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H14N4O2

Additional synonyms for CHEMBL1305040 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C(N1CCN(CC1)c2ncccc2C#N)c3occc3
Standard InChI InChI=1S/C15H14N4O2/c16-11-12-3-1-5-17-14(12)18-6-8-19(9-7-1 ...
Download InChI
Standard InChI Key SCLGMRVBECDXGE-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1305040

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
282.3 282.1117 1.51 2 73.37 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 0 0 6 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 4.97 2.38 2.38 2 21 0.83

Structural Alerts

There are no structural alerts for CHEMBL1305040

Compound Cross References

ChemSpider ChemSpider:SCLGMRVBECDXGE-UHFFFAOYSA-N
PubChem SID: 26731473

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1305040



eMolecules 1029869
Mcule MCULE-5697536284
MolPort MolPort-001-807-685
PubChem 2812129
ZINC ZINC000019797703

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