Bitopertin
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Bitopertin
- DrugBank Accession Number
- DB12426
- Background
Bitopertin has been used in trials studying the treatment of Schizophrenia and Obsessive-Compulsive Disorder.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 543.46
Monoisotopic: 543.106274451 - Chemical Formula
- C21H20F7N3O4S
- Synonyms
- Bitopertin
- External IDs
- R-1678
- RG-1678
- RO-4917838
- RO-4917939
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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as pyridinylpiperazines. These are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Diazinanes
- Sub Class
- Piperazines
- Direct Parent
- Pyridinylpiperazines
- Alternative Parents
- N-arylpiperazines / Benzenesulfonyl compounds / Benzamides / Phenoxy compounds / Phenol ethers / Dialkylarylamines / Benzoyl derivatives / Alkyl aryl ethers / Aminopyridines and derivatives / Imidolactams show 9 more
- Substituents
- Alkyl aryl ether / Alkyl fluoride / Alkyl halide / Amine / Aminopyridine / Aromatic heteromonocyclic compound / Aryl fluoride / Aryl halide / Azacycle / Benzamide show 28 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Q8L6AN59YY
- CAS number
- 845614-11-1
- InChI Key
- YUUGYIUSCYNSQR-LBPRGKRZSA-N
- InChI
- InChI=1S/C21H20F7N3O4S/c1-12(20(23,24)25)35-17-4-3-14(36(2,33)34)10-15(17)19(32)31-7-5-30(6-8-31)18-16(22)9-13(11-29-18)21(26,27)28/h3-4,9-12H,5-8H2,1-2H3/t12-/m0/s1
- IUPAC Name
- 1-[3-fluoro-5-(trifluoromethyl)pyridin-2-yl]-4-(5-methanesulfonyl-2-{[(2S)-1,1,1-trifluoropropan-2-yl]oxy}benzoyl)piperazine
- SMILES
- C[C@H](OC1=CC=C(C=C1C(=O)N1CCN(CC1)C1=C(F)C=C(C=N1)C(F)(F)F)S(C)(=O)=O)C(F)(F)F
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24946690
- PubChem Substance
- 347828669
- ChemSpider
- 25034798
- BindingDB
- 50322423
- ChEMBL
- CHEMBL1171829
- ZINC
- ZINC000053294258
- Wikipedia
- Bitopertin
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 3 Completed Treatment Schizophrenia 6 2 Active Not Recruiting Treatment Erythropoietic Protoporphyria (EPP) 1 2 Completed Treatment Beta-Thalassemia 1 2 Completed Treatment Obsessive Compulsive Disorder (OCD) 1 2 Completed Treatment Schizophrenia 2
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 0.0508 mg/mL ALOGPS logP 4.09 ALOGPS logP 3.46 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 19.71 Chemaxon pKa (Strongest Basic) 2.88 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 79.81 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 116.16 m3·mol-1 Chemaxon Polarizability 45.8 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 209.97888 predictedDeepCCS 1.0 (2019) [M+H]+ 212.37444 predictedDeepCCS 1.0 (2019) [M+Na]+ 218.64514 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 22:21 / Updated at February 21, 2021 18:53