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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2105038
CHEMBL2105038
Compound Name DOMOXIN
ChEMBL Synonyms HYDRAZINOXANE | DOMOXIN | IS 2596
Max Phase 0
Trade Names
Molecular Formula C16H18N2O2

Additional synonyms for CHEMBL2105038 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NN(CC1COc2ccccc2O1)Cc3ccccc3
Standard InChI InChI=1S/C16H18N2O2/c17-18(10-13-6-2-1-3-7-13)11-14-12-19-15 ...
Download InChI
Standard InChI Key IXTXYSAWZICAPV-UHFFFAOYSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2105038

Molecule Features

CHEMBL2105038 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov DOMOXIN
The Cochrane Collaboration DOMOXIN

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2105038. 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
CHEMBL1867 Alpha-2a adrenergic receptor Homo sapiens 0.999
CHEMBL3998 Dopamine D2 receptor Bos taurus 0.998
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 0.976
CHEMBL3278 Ghrelin receptor Rattus norvegicus 0.971
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.965
CHEMBL3933 Prostanoid DP receptor Mus musculus 0.913
CHEMBL4616 Ghrelin receptor Homo sapiens 0.690
CHEMBL3714079 G-protein coupled receptor 84 Homo sapiens 0.488
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 0.282



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1867 Alpha-2a adrenergic receptor Homo sapiens 0.994
CHEMBL3278 Ghrelin receptor Rattus norvegicus 0.993
CHEMBL3998 Dopamine D2 receptor Bos taurus 0.981
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.932
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 0.928
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.815
CHEMBL3933 Prostanoid DP receptor Mus musculus 0.809
CHEMBL4616 Ghrelin receptor Homo sapiens 0.613
CHEMBL3714079 G-protein coupled receptor 84 Homo sapiens 0.410

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
270.3 270.1368 2.2 4 47.72 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.83 2.48 2.38 2 20 0.68

Structural Alerts

There are 5 structural alerts for CHEMBL2105038. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IXTXYSAWZICAPV-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2105038



ACToR 61-74-5
IBM Patent System 0A0525414DCB3E362B41F5B34F06BACB
Nikkaji J4.819D
PubChem 208853
PubChem: Thomson Pharma 15046106
SureChEMBL SCHEMBL2109165

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