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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1230997
CHEMBL1230997
Compound Name ALLOSAMIDIN
ChEMBL Synonyms Allosamidin
Max Phase 0
Trade Names
Molecular Formula C25H42N4O14

Additional synonyms for CHEMBL1230997 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(C)C1=N[C@@H]2[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@ ...
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Standard InChI InChI=1S/C25H42N4O14/c1-8(33)26-14-17(36)16(35)11(6-31)39-23 ...
Download InChI
Standard InChI Key MDWNFWDBQGOKNZ-XYUDZHFQSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1230997

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
622.6 622.2698 -6.05 9 261.56 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
16 9 3 18 9 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.76 5.73 -3.2 -3.21 0 43 0.12

Structural Alerts

There are 2 structural alerts for CHEMBL1230997. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MDWNFWDBQGOKNZ-XYUDZHFQSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1230997



ACToR 103782-08-7
BindingDB 50331851
DrugBank DB04628
EPA CompTox Dashboard DTXSID90883122
IBM Patent System C4975372C953D4B7099E5760FEE966A4
KEGG Ligand C05346
Nikkaji J398.999B
PDBe AO3
PubChem 119339
PubChem: Thomson Pharma 14789750 15434131
SureChEMBL SCHEMBL118668
ZINC ZINC000053683592

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