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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL191130
CHEMBL191130
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C39H50N6O9

Additional synonyms for CHEMBL191130 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(cc1) ...
Download SMILES
Standard InChI InChI=1S/C39H50N6O9/c1-22(2)16-29(36(40)48)43-37(49)24(5)42- ...
Download InChI
Standard InChI Key VNEWNIQYPOVEAM-YZSMECEKSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL191130

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
746.9 746.3639 2.21 19 220.3 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
10 6 2 15 7 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.13 2.48 4.41 4.41 3 54 0.11

Structural Alerts

There are 2 structural alerts for CHEMBL191130. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VNEWNIQYPOVEAM-YZSMECEKSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL191130



BindingDB 50169103
Brenda 24898 13963
PubChem 11764107
PubChem: Thomson Pharma 16872154
ZINC ZINC000095606665

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