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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL356877
CHEMBL356877
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C25H28N6O2

Additional synonyms for CHEMBL356877 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCn1nc(C(C)C)c(C(=O)O)c1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4
Standard InChI InChI=1S/C25H28N6O2/c1-4-5-14-31-21(22(25(32)33)23(28-31)16( ...
Download InChI
Standard InChI Key KGDCUODBLBTVJQ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL356877

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
444.5 444.2274 4.94 9 109.58 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 0 8 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.26 3.26 6 1.86 4 33 0.38

Structural Alerts

There are no structural alerts for CHEMBL356877

Compound Cross References

ChemSpider ChemSpider:KGDCUODBLBTVJQ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL356877



IBM Patent System 494028167BBC8471BF3CE7CF5396A095
PubChem 10837013
PubChem: Thomson Pharma 15878467
SureChEMBL SCHEMBL9043827
ZINC ZINC000013760993

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