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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1754
CHEMBL1754
Compound Name DOXAPRAM
ChEMBL Synonyms DOXAPRAM | AHR-619 | DOPRAM | Stimulexin | DOXAPRAM HYDROCHLORIDE
Max Phase 4 (Approved)
Trade Names DOPRAM | DOXAPRAM HYDROCHLORIDE | Stimulexin
Molecular Formula C24H30N2O2

Additional synonyms for CHEMBL1754 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCN1CC(CCN2CCOCC2)C(C1=O)(c3ccccc3)c4ccccc4
Standard InChI InChI=1S/C24H30N2O2/c1-2-26-19-22(13-14-25-15-17-28-18-16-25 ...
Download InChI
Standard InChI Key XFDJYSQDBULQSI-UHFFFAOYSA-N

Sources

  • British National Formulary
  • DrugMatrix
  • 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


CHEMBL1754

Molecule Features

CHEMBL1754 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:N Parenteral:Y Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Potassium channel subfamily K member 3 blocker Potassium channel subfamily K member 3 DailyMed FDA PubMed
Potassium channel subfamily K member 9 blocker Potassium channel subfamily K member 9 DailyMed FDA PubMed

Clinical Data

ClinicalTrials.gov DOXAPRAM
The Cochrane Collaboration DOXAPRAM

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 CHEMBL1754. 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
CHEMBL287 Sigma opioid receptor Homo sapiens 0.900
CHEMBL4153 Sigma-1 receptor Cavia porcellus 0.874
CHEMBL2327 Neurokinin 2 receptor Homo sapiens 0.740
CHEMBL233 Mu opioid receptor Homo sapiens 0.321

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL287 Sigma opioid receptor Homo sapiens 0.942
CHEMBL2327 Neurokinin 2 receptor Homo sapiens 0.929
CHEMBL4153 Sigma-1 receptor Cavia porcellus 0.864
CHEMBL233 Mu opioid receptor Homo sapiens 0.807
CHEMBL237 Kappa opioid receptor Homo sapiens 0.334
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 0.285
CHEMBL228 Serotonin transporter Homo sapiens 0.263
CHEMBL236 Delta opioid receptor Homo sapiens 0.218
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 0.210

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
378.5 378.2307 3.04 6 32.78 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 0 4 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.3 5.64 5.37 2 28 0.78

Structural Alerts

There are 1 structural alerts for CHEMBL1754. To view alerts please click here.

Compound Cross References

ATC R - RESPIRATORY SYSTEM
R07 - OTHER RESPIRATORY SYSTEM PRODUCTS
R07A - OTHER RESPIRATORY SYSTEM PRODUCTS
R07AB - Respiratory stimulants
R07AB01 - doxapram

ChemSpider ChemSpider:XFDJYSQDBULQSI-UHFFFAOYSA-N
DailyMed doxapram hydrochloride
PubChem SID: 50112713
Wikipedia Doxapram

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1754



ACToR 309-29-5
ChEBI 681848
DrugBank DB00561
DrugCentral 953
eMolecules 901795
EPA CompTox Dashboard DTXSID2022963
Guide to Pharmacology 7169
Human Metabolome Database HMDB14701
IBM Patent System FBBD87E26F63894F6198606986602AE3
LINCS LSM-5058
Mcule MCULE-9853713128
Nikkaji J5.501H
PharmGKB PA164784026
PubChem 3156
PubChem: Thomson Pharma 15078242
SureChEMBL SCHEMBL644504

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