NAV

Ibipinabant

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

Identification

Generic Name
Ibipinabant
DrugBank Accession Number
DB12649
Background

Ibipinabant has been used in trials studying the treatment of Obesity and Obesity and Type 2 Diabetes.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 487.4
Monoisotopic: 486.0684025
Chemical Formula
C23H20Cl2N4O2S
Synonyms
  • Ibipinabant
  • Ibipinabantum
External IDs
  • BMS-646256
  • JD 5001
  • SLV-319
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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.
DrugInteraction
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1,2-BenzodiazepineThe risk or severity of adverse effects can be increased when Ibipinabant is combined with 1,2-Benzodiazepine.
AcebutololThe risk or severity of Tachycardia can be increased when Ibipinabant is combined with Acebutolol.
AcetazolamideThe risk or severity of adverse effects can be increased when Ibipinabant is combined with Acetazolamide.
AcetophenazineThe risk or severity of adverse effects can be increased when Ibipinabant is combined with Acetophenazine.
AclidiniumThe risk or severity of Tachycardia and drowsiness can be increased when Aclidinium is combined with Ibipinabant.
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
Kingdom
Organic compounds
Super Class
Phenylpropanoids and polyketides
Class
Stilbenes
Sub Class
Not Available
Direct Parent
Stilbenes
Alternative Parents
Phenylpyrazoles / Benzenesulfonamides / Benzenesulfonyl compounds / Chlorobenzenes / Aryl chlorides / Pyrazolines / Organosulfonic acids and derivatives / Aminosulfonyl compounds / Guanidines / Propargyl-type 1,3-dipolar organic compounds
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Substituents
Aminosulfonyl compound / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzenesulfonamide / Benzenesulfonyl group / Benzenoid / Chlorobenzene / Guanidine
show 20 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
O5CSC6WH1T
CAS number
464213-10-3
InChI Key
AXJQVVLKUYCICH-OAQYLSRUSA-N
InChI
InChI=1S/C23H20Cl2N4O2S/c1-26-23(28-32(30,31)20-13-11-19(25)12-14-20)29-15-21(16-5-3-2-4-6-16)22(27-29)17-7-9-18(24)10-8-17/h2-14,21H,15H2,1H3,(H,26,28)/t21-/m1/s1
IUPAC Name
(4S)-N'-(4-chlorobenzenesulfonyl)-3-(4-chlorophenyl)-N-methyl-4-phenyl-4,5-dihydro-1H-pyrazole-1-carboximidamide
SMILES
CNC(=NS(=O)(=O)C1=CC=C(Cl)C=C1)N1C[C@@H](C(=N1)C1=CC=C(Cl)C=C1)C1=CC=CC=C1

References

General References
Not Available
PubChem Compound
9826744
PubChem Substance
347828856
ChemSpider
8002487
BindingDB
50230537
ChEMBL
CHEMBL412262
ZINC
ZINC000003964747
Wikipedia
Ibipinabant

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2TerminatedTreatmentObesity1
2, 3WithdrawnTreatmentObesity and Type 2 Diabetes1

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 Solubility0.00176 mg/mLALOGPS
logP4.83ALOGPS
logP5.16Chemaxon
logS-5.4ALOGPS
pKa (Strongest Acidic)13.75Chemaxon
pKa (Strongest Basic)1.6Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area74.13 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity127.45 m3·mol-1Chemaxon
Polarizability49.54 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
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/MSsplash10-000i-0000900000-a2f8331ab74b36dce3a1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0020900000-3f7f5dfedc2c3ab2c05d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ap0-0290300000-63f7fe531d818093b4ee
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0adu-0490200000-0486b573898a27e0ee38
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-053r-9360100000-22e33b936d4a515b2b92
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f89-9360000000-69793159fba3977f6d00
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]-197.31058
predicted
DeepCCS 1.0 (2019)
[M+H]+199.70615
predicted
DeepCCS 1.0 (2019)
[M+Na]+205.61867
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 23:26 / Updated at February 21, 2021 18:53