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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1968243
CHEMBL1968243
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H14Cl2N4O2

Additional synonyms for CHEMBL1968243 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(C)C(=O)OC(Cn1cncn1)c2ccc(Cl)cc2Cl
Standard InChI InChI=1S/C13H14Cl2N4O2/c1-18(2)13(20)21-12(6-19-8-16-7-17-19 ...
Download InChI
Standard InChI Key YALBRKSKLNWHRS-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1968243

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
329.2 328.0494 3.02 4 60.25 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 0 0 6 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 2.47 2.85 2.85 2 21 0.87

Structural Alerts

There are 1 structural alerts for CHEMBL1968243. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YALBRKSKLNWHRS-UHFFFAOYSA-N
PubChem SID: 499364

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1968243



PubChem 368168

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