TT-301

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

Identification

Generic Name
TT-301
DrugBank Accession Number
DB12899
Background

TT301 has been used in trials studying the treatment of Traumatic Brain Injury.

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 395.47
Monoisotopic: 395.185843704
Chemical Formula
C23H21N7
Synonyms
Not Available
External IDs
  • MW-01-6-189WH
  • MW-189
  • MW01-6-189WH
  • TT301

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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as phenylpyridazines. These are organic compounds containing a pyridazine ring substituted by a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazines
Sub Class
Pyridazines and derivatives
Direct Parent
Phenylpyridazines
Alternative Parents
N-arylpiperazines / Dialkylarylamines / Aminopyrimidines and derivatives / Aminopyridazines / Pyridines and derivatives / Imidolactams / Benzene and substituted derivatives / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds
show 1 more
Substituents
1,4-diazinane / Aminopyridazine / Aminopyrimidine / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Dialkylarylamine / Heteroaromatic compound / Hydrocarbon derivative / Imidolactam
show 9 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
CY416F5NSK
CAS number
886208-76-0
InChI Key
ZPJGUEPHFXPAQF-UHFFFAOYSA-N
InChI
InChI=1S/C23H21N7/c1-2-5-19(6-3-1)21-17-20(18-7-11-24-12-8-18)22(28-27-21)29-13-15-30(16-14-29)23-25-9-4-10-26-23/h1-12,17H,13-16H2
IUPAC Name
6-phenyl-4-(pyridin-4-yl)-3-[4-(pyrimidin-2-yl)piperazin-1-yl]pyridazine
SMILES
C1CN(CCN1C1=NC=CC=N1)C1=C(C=C(N=N1)C1=CC=CC=C1)C1=CC=NC=C1

References

General References
Not Available
PubChem Compound
54576073
PubChem Substance
347829051
ChemSpider
28561746

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2RecruitingTreatmentCerebral Hemorrhage1
1CompletedTreatmentHealthy Adult Volunteers1
1CompletedTreatmentTraumatic Brain Injury (TBI)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 Solubility0.0726 mg/mLALOGPS
logP3.53ALOGPS
logP3.43Chemaxon
logS-3.7ALOGPS
pKa (Strongest Basic)4.56Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area70.93 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity119.41 m3·mol-1Chemaxon
Polarizability43.25 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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0009000000-fe6628354ef47cf16b38
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0019000000-6e3dc71f93ad5c3cf394
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0009000000-6a8f07872c456ddde21e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0009000000-d69ff9b952bb8b4f6b1b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00or-0049000000-9571beb505574473cc6b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01ox-0039000000-658675f67ad47d27999c
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]-217.6410283
predicted
DarkChem Lite v0.1.0
[M-H]-190.89694
predicted
DeepCCS 1.0 (2019)
[M+H]+218.9444283
predicted
DarkChem Lite v0.1.0
[M+H]+193.27184
predicted
DeepCCS 1.0 (2019)
[M+Na]+218.4376283
predicted
DarkChem Lite v0.1.0
[M+Na]+199.66579
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 01:06 / Updated at June 12, 2020 16:53