Terbogrel
Star0
This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Terbogrel
- DrugBank Accession Number
- DB12204
- Background
Terbogrel has been used in trials studying the treatment of Hypertension, Pulmonary.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 405.502
Monoisotopic: 405.216475129 - Chemical Formula
- C23H27N5O2
- Synonyms
- Terbogrel
- Terbogrelum
- External IDs
- BIBV 308 SE
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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 5Z4KWQ5OGN
- CAS number
- 149979-74-8
- InChI Key
- XUTLOCQNGLJNSA-RGVLZGJSSA-N
- InChI
- InChI=1S/C23H27N5O2/c1-23(2,3)28-22(26-16-24)27-19-10-6-8-17(14-19)20(11-4-5-12-21(29)30)18-9-7-13-25-15-18/h6-11,13-15H,4-5,12H2,1-3H3,(H,29,30)(H2,26,27,28)/b20-11+
- IUPAC Name
- (5E)-6-{3-[(Z)-[(tert-butylamino)(cyanoamino)methylidene]amino]phenyl}-6-(pyridin-3-yl)hex-5-enoic acid
- SMILES
- CC(C)(C)N\C(NC#N)=N\C1=CC(=CC=C1)C(=C/CCCC(O)=O)\C1=CC=CN=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6449876
- PubChem Substance
- 347828488
- ChemSpider
- 4952549
- ChEMBL
- CHEMBL281398
- ZINC
- ZINC000011726169
- Wikipedia
- Terbogrel
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Pulmonary Hypertension (PH) 1 2 Terminated Treatment Pulmonary Hypertension (PH) 1 1 Completed Treatment Healthy Volunteers (HV) 3
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 logP 2.66 Chemaxon pKa (Strongest Acidic) 3.52 Chemaxon pKa (Strongest Basic) 6.82 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 110.4 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 128.67 m3·mol-1 Chemaxon Polarizability 44.61 Å3 Chemaxon Number of Rings 2 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 splash10-0k9g-1019100000-e89b5b047e181110f428 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0006900000-eb4f62acfad546835927 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0096-0059000000-d43f588614d8a4cbc8bb Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03dl-4019000000-e8c1d3c42e6867702d79 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a6r-6092000000-64821d617042917236d3 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-1190000000-ffeef02fb67565b54e20 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]- 199.28738 predictedDeepCCS 1.0 (2019) [M+H]+ 201.68295 predictedDeepCCS 1.0 (2019) [M+Na]+ 207.59547 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 21:36 / Updated at February 21, 2021 18:53