NAV

Terbogrel

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
3D
Similar Structures
Weight
Average: 405.502
Monoisotopic: 405.216475129
Chemical Formula
C23H27N5O2
Synonyms
  • Terbogrel
  • Terbogrelum
External IDs
  • BIBV 308 SE
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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
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
PubChem Compound
6449876
PubChem Substance
347828488
ChemSpider
4952549
ChEMBL
CHEMBL281398
ZINC
ZINC000011726169
Wikipedia
Terbogrel

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentPulmonary Hypertension (PH)1
2TerminatedTreatmentPulmonary Hypertension (PH)1
1CompletedTreatmentHealthy 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
PropertyValueSource
logP2.66Chemaxon
pKa (Strongest Acidic)3.52Chemaxon
pKa (Strongest Basic)6.82Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area110.4 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity128.67 m3·mol-1Chemaxon
Polarizability44.61 Å3Chemaxon
Number of Rings2Chemaxon
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/MSsplash10-0k9g-1019100000-e89b5b047e181110f428
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0006900000-eb4f62acfad546835927
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0096-0059000000-d43f588614d8a4cbc8bb
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03dl-4019000000-e8c1d3c42e6867702d79
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a6r-6092000000-64821d617042917236d3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-1190000000-ffeef02fb67565b54e20
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]-199.28738
predicted
DeepCCS 1.0 (2019)
[M+H]+201.68295
predicted
DeepCCS 1.0 (2019)
[M+Na]+207.59547
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:36 / Updated at February 21, 2021 18:53