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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2041192
CHEMBL2041192
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C31H28N6O4

Additional synonyms for CHEMBL2041192 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) ...
Download SMILES
Standard InChI InChI=1S/C31H28N6O4/c1-21-3-2-15-33-26(21)19-35-17-13-31(14- ...
Download InChI
Standard InChI Key ROQKQYJTPICBKQ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2041192

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 6.97 4.2 1.42 4 41 0.35

Structural Alerts

There are 1 structural alerts for CHEMBL2041192. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ROQKQYJTPICBKQ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2041192



BindingDB 50385805
IBM Patent System DA6E567B3E65FB38A3D4DB4815F05308
PubChem 49849002
PubChem: Thomson Pharma 104177305
SureChEMBL SCHEMBL2121722
ZINC ZINC000084704797

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