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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1200969
CHEMBL1200969
Compound Name DUTASTERIDE
ChEMBL Synonyms GI 198745 | DUTASTERIDE | GG-745 | AVODART
Max Phase 4 (Approved)
Trade Names AVODART | DUTASTERIDE
Molecular Formula C27H30F6N2O2

Additional synonyms for CHEMBL1200969 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@]12CC[C@H]3[C@@H](CC[C@H]4NC(=O)C=C[C@]34C)[C@@H]1CC[C@@ ...
Download SMILES
Standard InChI InChI=1S/C27H30F6N2O2/c1-24-11-9-17-15(4-8-21-25(17,2)12-10- ...
Download InChI
Standard InChI Key JWJOTENAMICLJG-QWBYCMEYSA-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


CHEMBL1200969

Molecule Features

CHEMBL1200969 compound icon
Drug Type:Natural Product-derived Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Steroid 5-alpha-reductase inhibitor Steroid 5-alpha-reductase DailyMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
AgingD000375GO:0007568aging1ClinicalTrials
Prostatic NeoplasmsD011471EFO:0000673prostate adenocarcinoma3ClinicalTrials
AlopeciaD000505EFO:0004191androgenetic alopecia3ClinicalTrials
AlopeciaD000505Orphanet:79364Alopecia3ClinicalTrials
Prostatic NeoplasmsD011471EFO:0001663prostate carcinoma3ClinicalTrials
Bulbo-Spinal Atrophy, X-LinkedD055534Orphanet:481Kennedy disease2ClinicalTrials
Prostatic HyperplasiaD011470EFO:0000284benign prostatic hyperplasia4ATC
ClinicalTrials
HypogonadismD0070062ClinicalTrials

Clinical Data

ClinicalTrials.gov DUTASTERIDE
The Cochrane Collaboration DUTASTERIDE

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 CHEMBL1200969. 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
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 1.000
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 1.000
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL1871 Androgen Receptor Homo sapiens 1.000
CHEMBL3056 Androgen Receptor Mus musculus 1.000
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 0.736
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.353



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 1.000
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 1.000
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL1871 Androgen Receptor Homo sapiens 1.000
CHEMBL3056 Androgen Receptor Mus musculus 0.996
CHEMBL5810 Ephrin type-A receptor 1 Homo sapiens 0.210

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
528.5 528.2211 6.58 2 58.2 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.32 - 5.93 5.93 1 37 0.43

Structural Alerts

There are 3 structural alerts for CHEMBL1200969. To view alerts please click here.

Compound Cross References

ATC G - GENITO URINARY SYSTEM AND SEX HORMONES
G04 - UROLOGICALS
G04C - DRUGS USED IN BENIGN PROSTATIC HYPERTROPHY
G04CB - Testosterone-5-alpha reductase inhibitors
G04CB02 - dutasteride

ChemSpider ChemSpider:JWJOTENAMICLJG-QWBYCMEYSA-N
DailyMed dutasteride
PubChem SID: 144205752
Wikipedia Dutasteride

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1200969



ACToR 164656-23-9
BindingDB 50340481
ChEBI 521033
ChemicalBook CB3254628
DrugBank DB01126
DrugCentral 973
eMolecules 8724782
EPA CompTox Dashboard DTXSID8046452
FDA SRS O0J6XJN02I
Guide to Pharmacology 7457
Human Metabolome Database HMDB0015258
IBM Patent System C1BB27E65AD38962027D14DB06558A61
LINCS LSM-45861
Mcule MCULE-1602474627
MolPort MolPort-003-847-041
Nikkaji J677.498I
PubChem 6918296
PubChem: Drugs of the Future 12014955
PubChem: Thomson Pharma 14909902 14836607
Selleck Dutasteride
SureChEMBL SCHEMBL5903
ZINC ZINC000003932831

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