NAV

Sibofimloc

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

Identification

Generic Name
Sibofimloc
DrugBank Accession Number
DB16400
Background

Sibofimloc is under investigation in clinical trial NCT03943446 (TAK-018 for Prevention of the Recurrence of Postoperative Crohn's Disease (CD)).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 649.693
Monoisotopic: 649.25231108
Chemical Formula
C35H39NO11
Synonyms
  • Sibofimloc
External IDs
  • EB-8018
  • EB8018
  • VRT-1353385
  • WHO 10950
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
00OF00QZC4
CAS number
1616113-45-1
InChI Key
SFHMWDMKUYVSQJ-VECBPBMLSA-N
InChI
InChI=1S/C35H39NO11/c1-18(39)36-12-10-35(11-13-36)23-14-19(4-8-25-29(40)33(44)31(42)27(16-37)46-25)2-6-21(23)22-7-3-20(15-24(22)35)5-9-26-30(41)34(45)32(43)28(17-38)47-26/h2-3,6-7,14-15,25-34,37-38,40-45H,10-13,16-17H2,1H3/t25-,26-,27-,28-,29-,30-,31-,32-,33-,34-/m1/s1
IUPAC Name
1-[2,7-bis({2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl})spiro[fluorene-9,4'-piperidin]-1'-yl]ethan-1-one
SMILES
[H][C@@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C#CC1=CC=C2C3=CC=C(C=C3C3(CCN(CC3)C(C)=O)C2=C1)C#C[C@@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O

References

General References
Not Available
ChemSpider
32865431
ZINC
ZINC000209678340

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2TerminatedPreventionCoronavirus Disease 2019 (COVID‑19) / Crohn's Disease (CD)1
1CompletedTreatmentCrohn's Disease (CD)1
1CompletedTreatmentHealthy Volunteers (HV)1

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 Solubility0.0411 mg/mLALOGPS
logP0.15ALOGPS
logP-1.8Chemaxon
logS-4.2ALOGPS
pKa (Strongest Acidic)12.15Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count11Chemaxon
Hydrogen Donor Count8Chemaxon
Polar Surface Area200.61 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity172.69 m3·mol-1Chemaxon
Polarizability70.14 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/MSsplash10-0ue9-0000119000-8263350aa41718345bf3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0000049000-745f54f4087fb5cb5fdc
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0kai-0000095000-65afa90293a21cce50ab
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ac1-0000094000-40c6ca1ff7466d4dce63
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0w29-0100291000-82aa1846ea86aa272345
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052p-2100191000-269ac2b84dba05a2ce98
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at December 23, 2020 16:20 / Updated at February 21, 2021 18:55