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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1576517
CHEMBL1576517
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H16N4O

Additional synonyms for CHEMBL1576517 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC\C(=C(/C#N)\c1nnc2CCCCCn12)\O
Standard InChI InChI=1S/C12H16N4O/c1-2-10(17)9(8-13)12-15-14-11-6-4-3-5-7-1 ...
Download InChI
Standard InChI Key IUDCNAWTVIASTO-KTKRTIGZSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1576517

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
232.3 232.1324 1.81 2 74.72 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.33 1.98 2.91 1.54 1 17 0.62

Structural Alerts

There are 2 structural alerts for CHEMBL1576517. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IUDCNAWTVIASTO-KTKRTIGZSA-N
PubChem SID: 14745938

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1576517



eMolecules 26167172
ZINC ZINC000101258148

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