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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL435402
CHEMBL435402
Compound Name
ChEMBL Synonyms 2-Methylthioadenosine Diphosphate Trisodium | 2-MeSADP | 2-MeS-ADP | 2-(Methylthio)-Adenosinediphosphate
Max Phase 0
Trade Names
Molecular Formula C11H17N5O10P2S

Additional synonyms for CHEMBL435402 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[ ...
Download SMILES
Standard InChI InChI=1S/C11H17N5O10P2S/c1-29-11-14-8(12)5-9(15-11)16(3-13-5 ...
Download InChI
Standard InChI Key WLMZTKAZJUWXCB-KQYNXXCUSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL435402

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
473.3 473.0171 -1.18 7 277.52 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
15 6 2 15 7 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.39 2.68 -3.23 -8.23 2 29 0.16

Structural Alerts

There are 10 structural alerts for CHEMBL435402. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WLMZTKAZJUWXCB-KQYNXXCUSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL435402



ACToR 34983-48-7
BindingDB 50118242
Brenda 63036
eMolecules 29936667
Guide to Pharmacology 1710 1763
Nikkaji J540.131C
PDBe 6AD
PubChem 121990
PubChem: Thomson Pharma 14834404
SureChEMBL SCHEMBL195864
ZINC ZINC000003995387

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