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Sufugolix

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

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Identification

Generic Name
Sufugolix
DrugBank Accession Number
DB06494
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 667.73
Monoisotopic: 667.206481998
Chemical Formula
C36H31F2N5O4S
Synonyms
  • Sufugolix
External IDs
  • TAK-013
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Pharmacology

Indication

Investigated for use/treatment in endometriosis and uterine fibroids.

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action

Endometriosis is a painful, fertility threatening condition that is a result of tissue similar to that found in the womb lining growing elsewhere in the pelvis. The condition is sex hormone dependent, with gonadotropin releasing hormone (GnRH), a hypothalamic decapeptide amide that plays an important part in the regulation of reproductive processes, being implicated. TAK-013 behaves as an insurmountable antagonist at the human receptor (hGnRHR). It suppresses gonadotropin release.

TargetActionsOrganism
AGonadotropin-releasing hormone receptor
inhibitor
Humans
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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available
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Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
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 / Phenylmethylamines / Benzylamines / Pyrimidones / Aralkylamines / Fluorobenzenes / Aryl fluorides / Vinylogous amides / Thiophenes / Heteroaromatic compounds
show 8 more
Substituents
Amine / Aralkylamine / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle / Benzylamine / Carbonyl group / Fluorobenzene / Halobenzene
show 21 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
56S17Z6X9M
CAS number
308831-61-0
InChI Key
UCQSBGOFELXYIN-UHFFFAOYSA-N
InChI
InChI=1S/C36H31F2N5O4S/c1-41(20-23-10-5-3-6-11-23)21-28-31-33(44)43(26-12-7-4-8-13-26)36(46)42(22-27-29(37)14-9-15-30(27)38)34(31)48-32(28)24-16-18-25(19-17-24)39-35(45)40-47-2/h3-19H,20-22H2,1-2H3,(H2,39,40,45)
IUPAC Name
1-[4-(5-{[benzyl(methyl)amino]methyl}-1-[(2,6-difluorophenyl)methyl]-2,4-dioxo-3-phenyl-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)CC2=CC=CC=C2)C2=C(S1)N(CC1=C(F)C=CC=C1F)C(=O)N(C2=O)C1=CC=CC=C1

References

General References
Not Available
ChemSpider
2302081
BindingDB
50122654
ChEMBL
CHEMBL22055
ZINC
ZINC000003842924
Wikipedia
Sufugolix

Clinical Trials

Clinical Trials
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Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.000282 mg/mLALOGPS
logP5.2ALOGPS
logP6.87Chemaxon
logS-6.4ALOGPS
pKa (Strongest Acidic)9.07Chemaxon
pKa (Strongest Basic)7.57Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area94.22 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity180.74 m3·mol-1Chemaxon
Polarizability68.82 Å3Chemaxon
Number of Rings6Chemaxon
Bioavailability0Chemaxon
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/MSsplash10-014i-0000019000-baad1b03626db00931d7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-1000009000-3980dbafa4d4d7297e13
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-1000039000-a8bb56c424721c9f3ae6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fk9-0000049000-84594e5f567090d52b2c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-1100953000-463a14146ce0e581423c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-9000346000-285d3a6e416b828075e4
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-235.42879
predicted
DeepCCS 1.0 (2019)
[M+H]+237.41582
predicted
DeepCCS 1.0 (2019)
[M+Na]+243.15623
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Gonadotropin-releasing hormone receptor
Kind
Protein
Organism
Humans
Pharmacological action
Yes
Actions
Inhibitor
General Function
Receptor for gonadotropin releasing hormone (GnRH) that mediates the action of GnRH to stimulate the secretion of the gonadotropic hormones luteinizing hormone (LH) and follicle-stimulating hormone (FSH). This receptor mediates its action by association with G-proteins that activate a phosphatidylinositol-calcium second messenger system. Isoform 2 may act as an inhibitor of GnRH-R signaling
Specific Function
gonadotropin-releasing hormone receptor activity
Gene Name
GNRHR
Uniprot ID
P30968
Uniprot Name
Gonadotropin-releasing hormone receptor
Molecular Weight
37730.355 Da
References
  1. Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]

Drug created at March 19, 2008 16:35 / Updated at August 26, 2024 19:22