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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2032021
CHEMBL2032021
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C28H25N5O4

Additional synonyms for CHEMBL2032021 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCN1N(C(=O)C(=C1C)C(=O)Nc2ccc(Oc3ccnc4cc(OC)ccc34)cn2)c5cccc ...
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Standard InChI InChI=1S/C28H25N5O4/c1-4-32-18(2)26(28(35)33(32)19-8-6-5-7-9 ...
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Standard InChI Key LBFSRNMRNQGAAI-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2032021

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
495.5 495.1907 4.96 7 100.27 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 1 0 9 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.76 4.84 3.24 3.23 5 37 0.34

Structural Alerts

There are 1 structural alerts for CHEMBL2032021. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LBFSRNMRNQGAAI-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2032021



BindingDB 50383204
PubChem 70690072
ZINC ZINC000084759213

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