ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL175543
CHEMBL175543
Compound Name
ChEMBL Synonyms MRS-5358 | MRS-3558
Max Phase 0
Trade Names
Molecular Formula C20H20Cl2N6O3

Additional synonyms for CHEMBL175543 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 ...
Download SMILES
Standard InChI InChI=1S/C20H20Cl2N6O3/c1-23-18(31)20-6-11(20)13(14(29)15(20 ...
Download InChI
Standard InChI Key GAYWHRPOIWFKIF-DDDALXFXSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL175543

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
463.3 462.0974 1.77 5 125.19 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 4 0 9 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.31 .25 1.74 1.74 3 31 0.43

Structural Alerts

There are 2 structural alerts for CHEMBL175543. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GAYWHRPOIWFKIF-DDDALXFXSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL175543



BindingDB 50163020
Guide to Pharmacology 5601
PubChem 11248240
PubChem: Thomson Pharma 16332954
ZINC ZINC000013611544

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