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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL302907
CHEMBL302907
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C9H14N8OS3

Additional synonyms for CHEMBL302907 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC(=N)Nc1nc(CSCCNC2=N[S+]([O-])N=C2N)cs1
Standard InChI InChI=1S/C9H14N8OS3/c10-6-7(17-21(18)16-6)13-1-2-19-3-5-4-20 ...
Download InChI
Standard InChI Key JDKAFLSRQPKFCQ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL302907

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
346.5 346.0453 -2.1 8 227.38 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 5 0 9 7 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.22 -1.4 -2.26 1 21 0.2

Structural Alerts

There are 11 structural alerts for CHEMBL302907. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JDKAFLSRQPKFCQ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL302907



BindingDB 50404824
Nikkaji J494.272H
PubChem 5477889
PubChem: Thomson Pharma 15001828 16742045
SureChEMBL SCHEMBL10502253
ZINC ZINC000001585787

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