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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104019
CHEMBL2104019
Compound Name ALFADOLONE
ChEMBL Synonyms ALFADOLONE | ALPHADOLONE | GR 2/1574
Max Phase 0
Trade Names
Molecular Formula C21H32O4

Additional synonyms for CHEMBL2104019 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]3[C@@H]4CC[C@H](C(=O)CO)[C@ ...
Download SMILES
Standard InChI InChI=1S/C21H32O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(1 ...
Download InChI
Standard InChI Key XWYBFXIUISNTQG-VKMGZQQJSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2104019

Molecule Features

CHEMBL2104019 compound icon
Drug Type:Natural Product-derived 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 ALFADOLONE
The Cochrane Collaboration ALFADOLONE

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2104019. 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
CHEMBL3056 Androgen Receptor Mus musculus 1.000
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 1.000
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 1.000
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 1.000
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 1.000
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL5409 G-protein coupled bile acid receptor 1 Homo sapiens 1.000
CHEMBL1871 Androgen Receptor Homo sapiens 0.999
CHEMBL237 Kappa opioid receptor Homo sapiens 0.999
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.997
CHEMBL3041 Mu opioid receptor Bos taurus 0.991
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.990
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 0.976
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 0.975
CHEMBL3614 Kappa opioid receptor Rattus norvegicus 0.972
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.806
CHEMBL4027 Neurokinin 1 receptor Rattus norvegicus 0.483
CHEMBL4234 Estradiol 17-beta-dehydrogenase 3 Homo sapiens 0.450
CHEMBL2391 11-beta-hydroxysteroid dehydrogenase 1 Rattus norvegicus 0.207



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 1.000
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 1.000
CHEMBL3056 Androgen Receptor Mus musculus 1.000
CHEMBL5409 G-protein coupled bile acid receptor 1 Homo sapiens 1.000
CHEMBL2027 Niemann-Pick C1-like protein 1 Homo sapiens 1.000
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 1.000
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL4370 UDP-glucuronosyltransferase 2B7 Homo sapiens 1.000
CHEMBL1697668 Solute carrier organic anion transporter family member 1B1 Homo sapiens 1.000
CHEMBL1743121 Solute carrier organic anion transporter family member 1B3 Homo sapiens 1.000
CHEMBL1828 DNA polymerase alpha subunit Homo sapiens 1.000
CHEMBL237 Kappa opioid receptor Homo sapiens 1.000
CHEMBL1871 Androgen Receptor Homo sapiens 1.000
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 1.000
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.999
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 0.999
CHEMBL4696 Glycogen phosphorylase, muscle form Oryctolagus cuniculus 0.999
CHEMBL3041 Mu opioid receptor Bos taurus 0.995
CHEMBL4954 Ephrin type-A receptor 3 Homo sapiens 0.982
CHEMBL3775 Dual specificity phosphatase Cdc25A Homo sapiens 0.982

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
348.5 348.2301 2.75 2 74.6 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.95 - 2.67 2.67 0 25 0.8

Structural Alerts

There are 2 structural alerts for CHEMBL2104019. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XWYBFXIUISNTQG-VKMGZQQJSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104019



Brenda 21517
FDA SRS OE1C96974E
IBM Patent System 968776CF5FBB23F4FBD1A89DD86D040E
Nikkaji J8.483B
PubChem 9798416
PubChem: Thomson Pharma 14925276 14754124
SureChEMBL SCHEMBL57673
ZINC ZINC000004214753

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