Relugolix

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Name
Relugolix
Accession Number
DB11853
Type
Small Molecule
Groups
Investigational
Description

Relugolix has been used in trials studying the treatment of Endometriosis, Prostate Cancer, Uterine Fibroids, and Androgen Deprivation Treatment-naïve Nonmetastatic Prostate Cancer.

Structure
Thumb
Synonyms
Not Available
External IDs
TAK-385
Categories
UNII
P76B05O5V6
CAS number
737789-87-6
Weight
Average: 623.64
Monoisotopic: 623.176244497
Chemical Formula
C29H27F2N7O5S
InChI Key
AOMXMOCNKJTRQP-UHFFFAOYSA-N
InChI
InChI=1S/C29H27F2N7O5S/c1-36(2)14-19-24-26(39)38(22-12-13-23(42-3)34-33-22)29(41)37(15-18-20(30)6-5-7-21(18)31)27(24)44-25(19)16-8-10-17(11-9-16)32-28(40)35-43-4/h5-13H,14-15H2,1-4H3,(H2,32,35,40)
IUPAC Name
1-(4-{1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxo-1H,2H,3H,4H-thieno[2,3-d]pyrimidin-6-yl}phenyl)-3-methoxyurea
SMILES
CONC(=O)NC1=CC=C(C=C1)C1=C(CN(C)C)C2=C(S1)N(CC1=C(F)C=CC=C1F)C(=O)N(C2=O)C1=CC=C(OC)N=N1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
10348973
PubChem Substance
347828195
ChemSpider
8524431
BindingDB
50347982
ChEMBL
CHEMBL1800159
Wikipedia
Relugolix

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1Active Not RecruitingTreatmentAndrogen Deprivation Treatment-naïve Nonmetastatic Prostate Cancer1
1CompletedBasic ScienceHealthy Volunteers1
1CompletedTreatmentEndometriosis / Prostate Cancer1
1CompletedTreatmentJapanese Premenopausal Healthy Adult Women1
2CompletedTreatmentEndometriosis2
2CompletedTreatmentProstate Cancer2
2CompletedTreatmentUterine Leiomyomas1
3Active Not RecruitingTreatmentUterine Leiomyomas1
3CompletedTreatmentUterine Leiomyomas1
3Enrolling by InvitationTreatmentEndometriosis related pain1
3Enrolling by InvitationTreatmentHeavy Menstrual Bleeding / Uterine Leiomyomas1
3RecruitingTreatmentEndometriosis related pain2
3RecruitingTreatmentHeavy Menstrual Bleeding / Uterine Leiomyomas2
3RecruitingTreatmentProstate Cancer1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00198 mg/mLALOGPS
logP3.16ALOGPS
logP3.94ChemAxon
logS-5.5ALOGPS
pKa (Strongest Acidic)9.07ChemAxon
pKa (Strongest Basic)7.69ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area129.23 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity160.92 m3·mol-1ChemAxon
Polarizability62.63 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
N-phenylureas
Direct Parent
N-phenylureas
Alternative Parents
Thienopyrimidines / Pyrimidones / Alkyl aryl ethers / Aralkylamines / Fluorobenzenes / Pyridazines and derivatives / Aryl fluorides / Vinylogous amides / Thiophenes / Heteroaromatic compounds
show 8 more
Substituents
N-phenylurea / Thienopyrimidine / Alkyl aryl ether / Fluorobenzene / Halobenzene / Pyrimidone / Aralkylamine / Aryl fluoride / Aryl halide / Pyridazine
show 22 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 14:54 / Updated on October 01, 2018 15:05