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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2041185
CHEMBL2041185
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C33H32N6O5

Additional synonyms for CHEMBL2041185 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1nccnc1N2C(=O)N(C(=O)C23CCN(Cc4ncccc4C)CC3)c5ccc(cc5)c6cc ...
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Standard InChI InChI=1S/C33H32N6O5/c1-21-5-4-14-34-27(21)20-37-17-12-33(13- ...
Download InChI
Standard InChI Key KXZUNTUEDNVFLH-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2041185

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
592.7 592.2434 4.87 7 129.06 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 1 1 11 1 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.29 6.8 5.69 2.94 4 44 0.3

Structural Alerts

There are 1 structural alerts for CHEMBL2041185. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KXZUNTUEDNVFLH-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2041185



BindingDB 50385830
PubChem 57387539
PubChem: Thomson Pharma 136917553
ZINC ZINC000084727329

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