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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL599171
CHEMBL599171
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H16N4O3S

Additional synonyms for CHEMBL599171 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NCCNC(=O)c1cc(cnc1N)c2scc3OCCOc23
Standard InChI InChI=1S/C14H16N4O3S/c15-1-2-17-14(19)9-5-8(6-18-13(9)16)12- ...
Download InChI
Standard InChI Key RSXFSSZTSZFLPI-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL599171

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
320.4 320.0943 0.85 4 112.49 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 3 0 7 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.46 8.3 -.09 -1.23 2 22 0.77

Structural Alerts

There are 1 structural alerts for CHEMBL599171. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RSXFSSZTSZFLPI-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL599171



BindingDB 50309191
PubChem 46230185
PubChem: Thomson Pharma 99207864
ZINC ZINC000045367287

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