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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL180281
CHEMBL180281
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C30H49N11O5

Additional synonyms for CHEMBL180281 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC(=N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)NCCCC[C@@H]2NC(=O)[C@H]( ...
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Standard InChI InChI=1S/C30H49N11O5/c31-29(32)37-18-8-14-21(39-25(43)20-10- ...
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Standard InChI Key CJOQKLGIDKSJDA-VABKMULXSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL180281

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
643.8 643.3918 -1.13 21 269.3 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 11 2 16 13 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.15 13.54 -3.35 -6.35 1 46 0.04

Structural Alerts

There are 7 structural alerts for CHEMBL180281. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CJOQKLGIDKSJDA-VABKMULXSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL180281



BindingDB 50162770
PubChem 11354224
PubChem: Thomson Pharma 16445908
ZINC ZINC000028341356

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