TT-301
Star0
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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- 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Recruiting Treatment Cerebral Hemorrhage 1 1 Completed Treatment Healthy Adult Volunteers 1 1 Completed Treatment Traumatic 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
Property Value Source Water Solubility 0.0726 mg/mL ALOGPS logP 3.53 ALOGPS logP 3.43 Chemaxon logS -3.7 ALOGPS pKa (Strongest Basic) 4.56 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 70.93 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 119.41 m3·mol-1 Chemaxon Polarizability 43.25 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0009000000-fe6628354ef47cf16b38 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0019000000-6e3dc71f93ad5c3cf394 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0009000000-6a8f07872c456ddde21e Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0009000000-d69ff9b952bb8b4f6b1b Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00or-0049000000-9571beb505574473cc6b Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-01ox-0039000000-658675f67ad47d27999c Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 217.6410283 predictedDarkChem Lite v0.1.0 [M-H]- 190.89694 predictedDeepCCS 1.0 (2019) [M+H]+ 218.9444283 predictedDarkChem Lite v0.1.0 [M+H]+ 193.27184 predictedDeepCCS 1.0 (2019) [M+Na]+ 218.4376283 predictedDarkChem Lite v0.1.0 [M+Na]+ 199.66579 predictedDeepCCS 1.0 (2019)
Drug created at October 21, 2016 01:06 / Updated at June 12, 2020 16:53