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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1201262
CHEMBL1201262
Compound Name DIPIVEFRIN
ChEMBL Synonyms DIPIVEFRIN HYDROCHLORIDE | AKPRO | DIPIVEFRINE | DIPIVALYL EPINEPHRINE | PROPINE | DIPIVEFRINE HYDROCHLORIDE | DPE | DIPIVEFRIN
Max Phase 4 (Approved)
Trade Names PROPINE | DIPIVEFRIN HYDROCHLORIDE | AKPRO
Molecular Formula C19H29NO5

Additional synonyms for CHEMBL1201262 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1
Standard InChI InChI=1S/C19H29NO5/c1-18(2,3)16(22)24-14-9-8-12(13(21)11-20- ...
Download InChI
Standard InChI Key OCUJLLGVOUDECM-UHFFFAOYSA-N

Sources

  • British National Formulary
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1201262

Molecule Features

CHEMBL1201262 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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
GlaucomaD005901EFO:0000516glaucoma4ATC

Clinical Data

ClinicalTrials.gov DIPIVEFRIN
The Cochrane Collaboration DIPIVEFRIN

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 CHEMBL1201262. 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 CHEMBL1201262. To view alerts please click here.

Compound Cross References

ATC S - SENSORY ORGANS
S01 - OPHTHALMOLOGICALS
S01E - ANTIGLAUCOMA PREPARATIONS AND MIOTICS
S01EA - Sympathomimetics in glaucoma therapy 1)
S01EA02 - dipivefrine

ChemSpider ChemSpider:OCUJLLGVOUDECM-UHFFFAOYSA-N
DailyMed dipivefrin hydrochloride
Wikipedia Dipivefrine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1201262



ACToR 52365-63-6
ChEBI 4646
DrugBank DB00449
DrugCentral 922
EPA CompTox Dashboard DTXSID1048544
Guide to Pharmacology 7166
Human Metabolome Database HMDB0014592
IBM Patent System 874001E1787580A3852FAD594ED27086
KEGG Ligand C06963
LINCS LSM-1583
Nikkaji J2.819.745D
PharmGKB PA449364
PubChem 3105
PubChem: Thomson Pharma 14900877
SureChEMBL SCHEMBL24713

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