NAV

4'-Thio-fac

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

Identification

Generic Name
4'-Thio-fac
DrugBank Accession Number
DB16071
Background

4'-Thio-fac is under investigation in clinical trial NCT02661542 (Study of FF-10502-01 in Patients With Advanced Solid Tumors and Lymphomas).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 261.27
Monoisotopic: 261.058340595
Chemical Formula
C9H12FN3O3S
Synonyms
  • 4-Amino-1-[(2R,3S,4S,5R)-3-Fluoro-4-Hydroxy-5-(Hydroxymethyl)Tetrahydrothiophen-2-Yl] Pyrimidin-2(1H)-One
External IDs
  • FF 10502
  • FF-10502
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Pharmacology

Indication

Not Available

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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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
R5B1HX1HUY
CAS number
184302-49-6
InChI Key
NIDPJRZOVFIBQB-PXBUCIJWSA-N
InChI
InChI=1S/C9H12FN3O3S/c10-6-7(15)4(3-14)17-8(6)13-2-1-5(11)12-9(13)16/h1-2,4,6-8,14-15H,3H2,(H2,11,12,16)/t4-,6+,7-,8-/m1/s1
IUPAC Name
4-amino-1-[(2R,3S,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1,2-dihydropyrimidin-2-one
SMILES
NC1=NC(=O)N(C=C1)[C@@H]1S[C@H](CO)[C@@H](O)[C@@H]1F

References

General References
Not Available
ChemSpider
8078984

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1, 2CompletedTreatmentLymphoma / Solid Tumors1

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 Solubility9.18 mg/mLALOGPS
logP-1.2ALOGPS
logP-1.6Chemaxon
logS-1.4ALOGPS
pKa (Strongest Acidic)13.2Chemaxon
pKa (Strongest Basic)4.21Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area99.15 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity59.2 m3·mol-1Chemaxon
Polarizability23.86 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
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/MSsplash10-03di-0940000000-3691faf481310aa5f4e1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0490000000-26c1c6f14971472f3afb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0920000000-2577668343d655bd640e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-6890000000-e37dbbd074c962028b0b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-c532fdf56c8b777cad53
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kf-9310000000-3ea66d48a7023da71316
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at December 15, 2020 18:04 / Updated at December 01, 2022 11:30