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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2041193
CHEMBL2041193
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C32H30N6O4

Additional synonyms for CHEMBL2041193 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cccnc1CN2CCC3(CC2)N(C(=O)N(C3=O)c4ccc(cc4)c5ccc(cc5C)C(=O ...
Download SMILES
Standard InChI InChI=1S/C32H30N6O4/c1-21-4-3-14-34-27(21)19-36-16-12-32(13- ...
Download InChI
Standard InChI Key PHOCCMVBRLGOKP-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2041193

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
562.6 562.2329 4.86 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
4.29 6.97 4.89 2.16 4 42 0.33

Structural Alerts

There are 1 structural alerts for CHEMBL2041193. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PHOCCMVBRLGOKP-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2041193



BindingDB 50385806
PubChem 49847377
PubChem: Thomson Pharma 104175618
SureChEMBL SCHEMBL2121755
ZINC ZINC000084704800

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