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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL330298
CHEMBL330298
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C28H21N5O2

Additional synonyms for CHEMBL330298 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCc1cc(OCc2ccc3C(=Cc4ccccc4C(=O)c3c2)c5nnn[nH]5)c6ccccc6n1
Standard InChI InChI=1S/C28H21N5O2/c1-2-19-15-26(22-9-5-6-10-25(22)29-19)35 ...
Download InChI
Standard InChI Key GDFGNZJGLCDDQX-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL330298

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
459.5 459.1695 5.22 5 93.65 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 1 7 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.42 6.93 4.51 2.47 6 35 0.38

Structural Alerts

There are 2 structural alerts for CHEMBL330298. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GDFGNZJGLCDDQX-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL330298



BindingDB 50031960
Nikkaji J687.274C
PubChem 10344188
PubChem: Thomson Pharma 15355678
ZINC ZINC000013742169

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