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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL371417
CHEMBL371417
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C36H48N6O7S

Additional synonyms for CHEMBL371417 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](COCc1cccc(c1) ...
Download SMILES
Standard InChI InChI=1S/C36H48N6O7S/c1-21(2)15-28(33(37)45)40-34(46)23(5)39 ...
Download InChI
Standard InChI Key KRMVRQTVFPNOPS-HCFKQQSISA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL371417

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
708.9 708.3305 2.54 19 201.84 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 6 2 13 7 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.13 2.48 3.97 3.97 3 50 0.11

Structural Alerts

There are 2 structural alerts for CHEMBL371417. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KRMVRQTVFPNOPS-HCFKQQSISA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL371417



BindingDB 50169104
Brenda 132577 24098 132816
PubChem 11285517
PubChem: Thomson Pharma 16372383
ZINC ZINC000028466956

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