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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1200833
CHEMBL1200833
Compound Name DIPIVEFRIN HYDROCHLORIDE
ChEMBL Synonyms PROPINE | AKPRO | DIPIVEFRIN HYDROCHLORIDE | DIPIVEFRINE HYDROCHLORIDE
Max Phase 4 (Approved)
Trade Names AKPRO | DIPIVEFRIN HYDROCHLORIDE | PROPINE
Molecular Formula C19H30ClNO5

Additional synonyms for CHEMBL1200833 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cl.CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1
Standard InChI InChI=1S/C19H29NO5.ClH/c1-18(2,3)16(22)24-14-9-8-12(13(21)11 ...
Download InChI
Standard InChI Key VKFAUCPBMAGVRG-UHFFFAOYSA-N

Sources

  • British National Formulary
  • Orange Book
  • PubChem BioAssays
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1200833

Molecule Features

CHEMBL1200833 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:Y Oral:N Parenteral:N Topical:Y Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Adrenergic receptor agonist Adrenergic receptor FDA

Clinical Data

ClinicalTrials.gov DIPIVEFRIN HYDROCHLORIDE
The Cochrane Collaboration DIPIVEFRIN HYDROCHLORIDE

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL1200833. 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
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 0.984
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 0.914
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 0.820
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 0.745
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 0.684
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 0.240
CHEMBL222 Norepinephrine transporter Homo sapiens 0.224



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 1.000
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 0.999
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 0.988
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 0.881
CHEMBL2289 Beta-2 adrenergic receptor Canis lupus familiaris 0.831
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.697
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 0.627
CHEMBL222 Norepinephrine transporter Homo sapiens 0.302
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 0.247

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
351.4 351.2046 2.84 5 84.86 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 0 6 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.69 9.01 2.69 1 1 25 0.63

Structural Alerts

There are 3 structural alerts for CHEMBL1200833. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VKFAUCPBMAGVRG-UHFFFAOYSA-N
DailyMed dipivefrin hydrochloride
PubChem SID: 144204226 SID: 56463529

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1200833



ACToR 64019-93-8
ChEBI 4647
eMolecules 36553064
EPA CompTox Dashboard DTXSID2045494
MolPort MolPort-001-540-620
PubChem 71486 46878361 68494912
PubChem: Thomson Pharma 14878393
SureChEMBL SCHEMBL41350

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