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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL21960
CHEMBL21960
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H21N5O2

Additional synonyms for CHEMBL21960 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C\N=C(\NC#N)/Nc1cccc(c1)\C(=C/CCCC(=O)O)\c2cccnc2
Standard InChI InChI=1S/C20H21N5O2/c1-22-20(24-14-21)25-17-8-4-6-15(12-17)1 ...
Download InChI
Standard InChI Key XYEOSUOFNKZBKV-GIJQJNRQSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL21960

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
363.4 363.1695 3.24 7 110.4 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 3 0 7 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.66 5.16 1.87 -.81 2 27 0.23

Structural Alerts

There are 8 structural alerts for CHEMBL21960. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XYEOSUOFNKZBKV-GIJQJNRQSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL21960



PubChem 10761205
PubChem: Thomson Pharma 15798662
SureChEMBL SCHEMBL9002413
ZINC ZINC000013796556

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