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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2110783
CHEMBL2110783
Compound Name HOPANTENIC ACID
ChEMBL Synonyms HOPANTENIC ACID | CALCIUM HOPANTENATE
Max Phase 0
Trade Names
Molecular Formula C10H19NO5

Additional synonyms for CHEMBL2110783 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(CO)[C@@H](O)C(=O)NCCCC(=O)O
Standard InChI InChI=1S/C10H19NO5/c1-10(2,6-12)8(15)9(16)11-5-3-4-7(13)14/h ...
Download InChI
Standard InChI Key SBBDHANTMHIRGW-QMMMGPOBSA-N

Sources

  • PubChem BioAssays
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2110783

Molecule Features

CHEMBL2110783 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov HOPANTENIC ACID
The Cochrane Collaboration HOPANTENIC ACID

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2110783. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL4130 Endothelin receptor ET-A Sus scrofa 1.000
CHEMBL6056 Renin Callithrix jacchus 1.000
CHEMBL4106 Cathepsin D Bos taurus 0.999
CHEMBL1892 Glutamate carboxypeptidase II Homo sapiens 0.994
CHEMBL2714 Pepsin A Sus scrofa 0.987
CHEMBL2676 Endothelin-converting enzyme 1 Rattus norvegicus 0.987
CHEMBL5103 Histone deacetylase 10 Homo sapiens 0.963
CHEMBL2069 Thromboxane A2 receptor Homo sapiens 0.892
CHEMBL1829 Histone deacetylase 3 Homo sapiens 0.720
CHEMBL3310 Histone deacetylase 11 Homo sapiens 0.474
CHEMBL3892 Sphingosine 1-phosphate receptor Edg-3 Homo sapiens 0.460
CHEMBL2274 Sphingosine 1-phosphate receptor Edg-8 Homo sapiens 0.401
CHEMBL5736 Glucagon Homo sapiens 0.358
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 0.357
CHEMBL3369 Neprilysin Rattus norvegicus 0.314
CHEMBL4506 NAD-dependent deacetylase sirtuin 1 Homo sapiens 0.287
CHEMBL2009 Glutamate receptor ionotropic, AMPA 1 Homo sapiens 0.233
CHEMBL1985 Glucagon receptor Homo sapiens 0.215



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4130 Endothelin receptor ET-A Sus scrofa 1.000
CHEMBL4106 Cathepsin D Bos taurus 0.999
CHEMBL6056 Renin Callithrix jacchus 0.999
CHEMBL2714 Pepsin A Sus scrofa 0.996
CHEMBL1892 Glutamate carboxypeptidase II Homo sapiens 0.995
CHEMBL5103 Histone deacetylase 10 Homo sapiens 0.990
CHEMBL2676 Endothelin-converting enzyme 1 Rattus norvegicus 0.946
CHEMBL2274 Sphingosine 1-phosphate receptor Edg-8 Homo sapiens 0.820
CHEMBL2069 Thromboxane A2 receptor Homo sapiens 0.818
CHEMBL1829 Histone deacetylase 3 Homo sapiens 0.802
CHEMBL3892 Sphingosine 1-phosphate receptor Edg-3 Homo sapiens 0.627
CHEMBL3310 Histone deacetylase 11 Homo sapiens 0.605
CHEMBL5736 Glucagon Homo sapiens 0.483
CHEMBL4506 NAD-dependent deacetylase sirtuin 1 Homo sapiens 0.455
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 0.449
CHEMBL1865 Histone deacetylase 6 Homo sapiens 0.446
CHEMBL3399 Sodium channel protein type II alpha subunit Rattus norvegicus 0.425
CHEMBL3192 Histone deacetylase 8 Homo sapiens 0.415
CHEMBL3338 Squalene synthetase Homo sapiens 0.398
CHEMBL2009 Glutamate receptor ionotropic, AMPA 1 Homo sapiens 0.298

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
233.3 233.1263 -0.65 7 106.86 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 4 0 6 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.64 - -.64 -3.41 0 16 0.44

Structural Alerts

There are 2 structural alerts for CHEMBL2110783. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SBBDHANTMHIRGW-QMMMGPOBSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2110783



ACToR 18679-90-8
Brenda 96981 23512
ChEBI 134949
DrugBank DB14044
DrugCentral 3280
eMolecules 32272600
EPA CompTox Dashboard DTXSID6048331
FDA SRS H473MVB16U
MolPort MolPort-019-930-793
Nikkaji J10.965G
PubChem 28281
SureChEMBL SCHEMBL1649293
ZINC ZINC000002017228

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