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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1979029
CHEMBL1979029
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C41H46N4O3

Additional synonyms for CHEMBL1979029 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(=O)[C@@H]1[C@H]2C[C@@H]3N(CC[C@@H]4c5ccccc5N1[C@]34\C=C\ ...
Download SMILES
Standard InChI InChI=1S/C41H46N4O3/c1-5-24-21-44-17-15-32-27-11-7-9-13-34(2 ...
Download InChI
Standard InChI Key NOKYQXVIWFQLED-HXCLOJFDSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1979029

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
642.8 642.357 6.12 3 50.18 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 0 2 7 0 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.38 1.12 0 3 48 0.25

Structural Alerts

There are 2 structural alerts for CHEMBL1979029. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NOKYQXVIWFQLED-HXCLOJFDSA-N
PubChem SID: 534982

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1979029



PubChem 5472477
PubChem: Thomson Pharma 14989183 15933019
ZINC ZINC000082175034

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