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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2041187
CHEMBL2041187
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C31H28N6O4

Additional synonyms for CHEMBL2041187 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cccnc1CN2CCC3(CC2)N(C(=O)N(C3=O)c4ccc(cc4)c5ccc(cc5)C(=O) ...
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Standard InChI InChI=1S/C31H28N6O4/c1-21-4-2-15-32-26(21)20-35-18-13-31(14- ...
Download InChI
Standard InChI Key CHORIEKBRNXNSE-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2041187

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
548.6 548.2172 4.55 6 119.83 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 1 1 10 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.22 7 4.18 1.39 4 41 0.35

Structural Alerts

There are 1 structural alerts for CHEMBL2041187. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CHORIEKBRNXNSE-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2041187



BindingDB 50385800
IBM Patent System E5A8155FC8780A9CF6509ACD181D7F7A
PubChem 49848258
PubChem: Thomson Pharma 104176523
SureChEMBL SCHEMBL2121367
ZINC ZINC000084725906

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