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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL117651
CHEMBL117651
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C42H45N8+

Additional synonyms for CHEMBL117651 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1ccc2c3ccc(N)cc3[n+](CCCCCCc4cnnn4CCNc5c6CCCCc6nc7ccccc57) ...
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Standard InChI InChI=1S/C42H44N8/c43-30-19-21-33-34-22-20-31(44)27-40(34)49 ...
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Standard InChI Key ISUOMOOYAOQQPZ-UHFFFAOYSA-O

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL117651

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
661.9 661.3762 8.05 12 111.55 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 3 2 8 5 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.83 2.13 1.26 7 50 0.05

Structural Alerts

There are 14 structural alerts for CHEMBL117651. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ISUOMOOYAOQQPZ-UHFFFAOYSA-O

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL117651



BindingDB 50149201
DrugBank DB03005
Nikkaji J2.113.184I
PDBe TZ5
PubChem 5289508 101360807
PubChem: Thomson Pharma 16702534
SureChEMBL SCHEMBL4992428
ZINC ZINC000027091884

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