NAV

TU-100

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

Identification

Generic Name
TU-100
DrugBank Accession Number
DB12467
Background

TU-100 has been used in trials studying the treatment of Abdominal Pain, Colonic Transit, Crohn's Disease, Rectal Sensation, and Gastric Emptying, among others.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 315.328
Monoisotopic: 315.089543283
Chemical Formula
C20H13NO3
Synonyms
Not Available
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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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as naphthoquinones. These are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone).
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Naphthalenes
Sub Class
Naphthoquinones
Direct Parent
Naphthoquinones
Alternative Parents
Isoquinolones and derivatives / Tetrahydroisoquinolines / Isoindolones / Quinones / Aryl alkyl ketones / Aralkylamines / Pyrrolines / Trialkylamines / Azacyclic compounds / Organic oxides
show 1 more
Substituents
Amine / Aralkylamine / Aromatic heteropolycyclic compound / Aryl alkyl ketone / Aryl ketone / Azacycle / Hydrocarbon derivative / Isoindole or derivatives / Isoindolone / Isoquinolone
show 13 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
N3KQ8A1E0X
CAS number
1310907-71-1
InChI Key
KAYRGFYBCCETPE-UHFFFAOYSA-N
InChI
InChI=1S/C20H13NO3/c1-21-16-10-6-2-3-7-11(10)20(24)17(21)15-14(16)18(22)12-8-4-5-9-13(12)19(15)23/h2-9,16-17H,1H3
IUPAC Name
20-methyl-20-azapentacyclo[10.7.1.0^{2,11}.0^{4,9}.0^{13,18}]icosa-2(11),4,6,8,13,15,17-heptaene-3,10,19-trione
SMILES
CN1C2C3=C(C1C1=CC=CC=C1C2=O)C(=O)C1=CC=CC=C1C3=O

References

General References
Not Available
PubChem Compound
72942015
PubChem Substance
347828706
ChemSpider
32700482

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentFunctional Constipation (FC)1
2CompletedTreatmentIrritable Bowel Syndrome in Females1
2CompletedTreatmentPostoperative paralytic ileus2
2RecruitingTreatmentEnhanced Recovery After Surgery (ERAS)1
2TerminatedTreatmentCrohn's Disease (CD)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 Solubility0.131 mg/mLALOGPS
logP3.16ALOGPS
logP2.21Chemaxon
logS-3.4ALOGPS
pKa (Strongest Acidic)11.8Chemaxon
pKa (Strongest Basic)3.87Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area54.45 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity89.78 m3·mol-1Chemaxon
Polarizability32.1 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-01p9-0391000000-a9c275a55a66c9a6f8e2
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0009000000-129b84fc4c6604728c46
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0009000000-a858114857ee09bb72d7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0009000000-9fe5952660620aafdd54
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0019000000-300f739578d14cb6574a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-c7c04990702da2933f94
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-02ta-0395000000-f5912c2984fd09bb82c9
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-165.8895
predicted
DeepCCS 1.0 (2019)
[M+H]+168.2475
predicted
DeepCCS 1.0 (2019)
[M+Na]+174.85333
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 22:30 / Updated at June 12, 2020 16:53