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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL171227
CHEMBL171227
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C44H55N7O9

Additional synonyms for CHEMBL171227 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN([C@@H](Cc1ccccc1)C(=O)N)C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC ...
Download SMILES
Standard InChI InChI=1S/C44H55N7O9/c1-27-15-9-11-20-32(27)49-42(58)46-22-14 ...
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Standard InChI Key ULFMKFVDDHEQHV-BAKXNGGISA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL171227

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
826 825.4061 4.6 20 242.12 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 7 2 16 8 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.38 1.03 5.36 2.4 4 60 0.05

Structural Alerts

There are 7 structural alerts for CHEMBL171227. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ULFMKFVDDHEQHV-BAKXNGGISA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL171227



BindingDB 50281677
PubChem 44381480
ZINC ZINC000095606332

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