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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL27376
CHEMBL27376
Compound Name
ChEMBL Synonyms MRS-1898
Max Phase 0
Trade Names
Molecular Formula C20H20ClIN6O3

Additional synonyms for CHEMBL27376 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n3cnc4c(NCc5ccc ...
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Standard InChI InChI=1S/C20H20ClIN6O3/c1-23-18(31)20-6-11(20)13(14(29)15(20 ...
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Standard InChI Key AGCJNWSEWOWGRS-DDDALXFXSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL27376

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
554.8 554.033 1.73 5 125.19 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 4 1 9 4 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.31 .25 2.55 2.55 3 31 0.28

Structural Alerts

There are 6 structural alerts for CHEMBL27376. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:AGCJNWSEWOWGRS-DDDALXFXSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL27376



BindingDB 50100418
Nikkaji J1.541.757I
PubChem 9850648
PubChem: Thomson Pharma 14812760
SureChEMBL SCHEMBL19465000
ZINC ZINC000028764076

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