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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1230806
CHEMBL1230806
Compound Name VALIENAMINE
ChEMBL Synonyms Valienamine
Max Phase 0
Trade Names
Molecular Formula C7H13NO4

Additional synonyms for CHEMBL1230806 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
Standard InChI InChI=1S/C7H13NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h1,4-7,9-12H ...
Download InChI
Standard InChI Key XPHOBMULWMGEBA-VZFHVOOUSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1230806

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
175.2 175.0845 -2.67 1 106.94 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 5 0 5 6 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.47 9.02 -2.74 -4.15 0 12 0.28

Structural Alerts

There are 1 structural alerts for CHEMBL1230806. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XPHOBMULWMGEBA-VZFHVOOUSA-N
Wikipedia Valienamine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1230806



ACToR 38231-86-6
BindingDB 50366472
Brenda 16539 165586
ChemicalBook CB4349095
DrugBank DB02120
EPA CompTox Dashboard DTXSID80191622
IBM Patent System E68DD4181C68D223B74DE7A20341C7E5
Nikkaji J126.236J
PDBe ACI
PubChem 193758
PubChem: Thomson Pharma 15171237
SureChEMBL SCHEMBL3960550
ZINC ZINC000005413017

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