NAV

TOP-1288

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

Identification

Generic Name
TOP-1288
DrugBank Accession Number
DB14839
Background

TOP-1288 is under investigation in clinical trial NCT02888379 (Phase 2a Study to Evaluate the Safety/Tolerability and Efficacy of TOP1288 200 mg Rectal Solution Once Daily for 4 Weeks in Ulcerative Colitis).

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 839.97
Monoisotopic: 839.33124736
Chemical Formula
C43H49N7O9S
Synonyms
Not Available
External IDs
  • TOP1288
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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
19ZTZ9YC4O
CAS number
1630202-02-6
InChI Key
FWXVGKSWZJEPQI-UHFFFAOYSA-N
InChI
InChI=1S/C43H49N7O9S/c1-8-28-23-29(40(51)44-17-18-57-21-22-58-20-19-55-5)25-31(24-28)46-41-45-16-15-38(49-41)59-37-14-13-34(32-11-9-10-12-33(32)37)47-42(52)48-35-26-30(43(2,3)4)27-36(39(35)56-6)50-60(7,53)54/h1,9-16,23-27,50H,17-22H2,2-7H3,(H,44,51)(H,45,46,49)(H2,47,48,52)
IUPAC Name
3-({4-[(4-{[(5-tert-butyl-3-methanesulfonamido-2-methoxyphenyl)carbamoyl]amino}naphthalen-1-yl)oxy]pyrimidin-2-yl}amino)-5-ethynyl-N-{2-[2-(2-methoxyethoxy)ethoxy]ethyl}benzamide
SMILES
COCCOCCOCCNC(=O)C1=CC(=CC(NC2=NC=CC(OC3=C4C=CC=CC4=C(NC(=O)NC4=CC(=CC(NS(C)(=O)=O)=C4OC)C(C)(C)C)C=C3)=N2)=C1)C#C

References

General References
Not Available
ChemSpider
58930201
BindingDB
142019
ChEMBL
CHEMBL3681949
ZINC
ZINC000169711318

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentUlcerative Colitis1
1CompletedTreatmentUlcerative Colitis2

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 Solubility0.00153 mg/mLALOGPS
logP5.4ALOGPS
logP5.24Chemaxon
logS-5.7ALOGPS
pKa (Strongest Acidic)7.59Chemaxon
pKa (Strongest Basic)2.05Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count11Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area200.36 Å2Chemaxon
Rotatable Bond Count19Chemaxon
Refractivity228.24 m3·mol-1Chemaxon
Polarizability90.55 Å3Chemaxon
Number of Rings5Chemaxon
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/MSsplash10-0bt9-0020002690-2193dd1a49a1089ad446
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-11p0-1030002910-69d8af82b2eba09b0791
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00g0-0000002910-e67da52e804c06576455
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0zia-8570009840-91eb780fe949454a8ba9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00b9-1241206910-dd71f9f38d33071d7c0b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-3014604920-587fbe0e80ef841cfe7e
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at May 20, 2019 14:29 / Updated at June 12, 2020 16:53