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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL205831
CHEMBL205831
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C30H39N5O3

Additional synonyms for CHEMBL205831 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(C)c1cccc(NC(=O)CN2N=C(C3CCCCC3)c4ccccc4N(CC(=O)C(C)(C)C)C ...
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Standard InChI InChI=1S/C30H39N5O3/c1-30(2,3)26(36)19-34-25-17-10-9-16-24(2 ...
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Standard InChI Key RAOPPBQATVHDJR-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL205831

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
517.7 517.3053 5.53 7 85.32 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 2 8 1 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 4.57 4.78 4.78 2 38 0.52

Structural Alerts

There are 2 structural alerts for CHEMBL205831. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RAOPPBQATVHDJR-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL205831



BindingDB 50410841
IBM Patent System 0EC55E8609A4752A7C4A6CC5768C1418
PubChem 11663565
PubChem: Thomson Pharma 16767209
SureChEMBL SCHEMBL3915754
ZINC ZINC000013685066

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