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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2031913
CHEMBL2031913
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C32H29FN4O5

Additional synonyms for CHEMBL2031913 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc2c(Oc3ccc(NC(=O)C4=C(C5CCOCC5)N(C)N(C4=O)c6ccccc6)cc3 ...
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Standard InChI InChI=1S/C32H29FN4O5/c1-36-30(20-13-16-41-17-14-20)29(32(39) ...
Download InChI
Standard InChI Key LDRHWDNTNFXKEE-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2031913

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
568.6 568.2122 5.81 7 96.61 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 1 2 9 1 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11 5.25 3.07 3.07 5 42 0.27

Structural Alerts

There are 1 structural alerts for CHEMBL2031913. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LDRHWDNTNFXKEE-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2031913



BindingDB 50383171
IBM Patent System C9CFA9D664BB49C6783CE20B23A6FD16
PubChem 11963387
PubChem: Thomson Pharma 17421945
SureChEMBL SCHEMBL197700
ZINC ZINC000084653797

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