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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL420355
CHEMBL420355
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C11H17N5O2

Additional synonyms for CHEMBL420355 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)[C@@H]1C[C@H]2CC(Cc3nnn[nH]3)CC[C@H]2N1
Standard InChI InChI=1S/C11H17N5O2/c17-11(18)9-5-7-3-6(1-2-8(7)12-9)4-10-13 ...
Download InChI
Standard InChI Key MRJFRJRBZMGQGD-GXIMGVEYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL420355

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
251.3 251.1382 -2.71 3 103.79 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 3 0 7 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.41 11.11 .46 -3.03 1 18 0.54

Structural Alerts

There are no structural alerts for CHEMBL420355

Compound Cross References

ChemSpider ChemSpider:MRJFRJRBZMGQGD-GXIMGVEYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL420355



Nikkaji J509.953F
PubChem 44345178

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