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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL61413
CHEMBL61413
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C30H57N11O7

Additional synonyms for CHEMBL61413 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC[C@H](C)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O ...
Download SMILES
Standard InChI InChI=1S/C30H57N11O7/c1-6-10-17(3)16-37-25(45)20(11-8-13-35- ...
Download InChI
Standard InChI Key KEJZDCMBBMEBSN-QJTPPLBGSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL61413

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
683.9 683.4442 -1.87 24 311.6 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 10 2 18 14 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.19 13.36 .6 -2.9 0 48 0.03

Structural Alerts

There are 5 structural alerts for CHEMBL61413. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KEJZDCMBBMEBSN-QJTPPLBGSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL61413



BindingDB 50091756
PubChem 44301748
ZINC ZINC000029570525

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