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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL182211
CHEMBL182211
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H42N10O4

Additional synonyms for CHEMBL182211 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC(=N)NCCCC(=O)NCCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)CCCNC(=N)N) ...
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Standard InChI InChI=1S/C22H42N10O4/c23-21(24)29-13-5-9-17(33)27-11-3-1-7-1 ...
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Standard InChI Key BFNCBWLBQJYAKU-HOTGVXAUSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL182211

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
510.6 510.339 -1.93 18 240.2 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 10 2 14 12 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.85 13.23 -4.64 -7.64 0 36 0.06

Structural Alerts

There are 6 structural alerts for CHEMBL182211. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BFNCBWLBQJYAKU-HOTGVXAUSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL182211



BindingDB 50162758
PubChem 44390082
ZINC ZINC000028332233

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