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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2041189
CHEMBL2041189
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C31H28N6O4

Additional synonyms for CHEMBL2041189 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/c1-21-3-2-14-33-26(21)20-35-17-12-31(13- ...
Download InChI
Standard InChI Key KWJTYPOQTXWLHU-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2041189

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 6.98 4.13 1.35 4 41 0.35

Structural Alerts

There are 1 structural alerts for CHEMBL2041189. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KWJTYPOQTXWLHU-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2041189



BindingDB 50385802
PubChem 57387542
PubChem: Thomson Pharma 136917556
ZINC ZINC000084710997

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