ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL133387
CHEMBL133387
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H20ClIN6O3

Additional synonyms for CHEMBL133387 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CNC(=O)C12CC1C(C(O)C2O)n3cnc4c(NCc5cccc(I)c5)nc(Cl)nc34
Standard InChI InChI=1S/C20H20ClIN6O3/c1-23-18(31)20-6-11(20)13(14(29)15(20 ...
Download InChI
Standard InChI Key AGCJNWSEWOWGRS-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL133387

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 CHEMBL133387. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:AGCJNWSEWOWGRS-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL133387



BindingDB 50106537
Nikkaji J1.659.784H
PubChem 44354130
SureChEMBL SCHEMBL12264931

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