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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL212577
CHEMBL212577
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C25H35N7O4S

Additional synonyms for CHEMBL212577 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NCCC1CCN(CC1)C(=O)[C@H](Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3cccc(N ...
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Standard InChI InChI=1S/C25H35N7O4S/c26-10-7-17-8-11-32(12-9-17)25(34)22(14 ...
Download InChI
Standard InChI Key RTRAJNFJVAMWRW-QFIPXVFZSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL212577

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
529.7 529.2471 0.34 11 197.49 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 6 2 11 9 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.28 11.73 -2.45 -6.79 2 37 0.18

Structural Alerts

There are 7 structural alerts for CHEMBL212577. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RTRAJNFJVAMWRW-QFIPXVFZSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL212577



BindingDB 23919
PubChem 11627899
PubChem: Thomson Pharma 16730906
ZINC ZINC000035953826

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