RO-5028442
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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
- RO-5028442
- DrugBank Accession Number
- DB12721
- Background
RO5028442 has been used in trials studying Autistic Disorder.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 437.97
Monoisotopic: 437.1870049 - Chemical Formula
- C25H28ClN3O2
- Synonyms
- Not Available
- External IDs
- RG 7314
- RO5028442
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 indolecarboxamides and derivatives. These are compounds containing a carboxamide group attached to an indole.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Indoles and derivatives
- Sub Class
- Indolecarboxylic acids and derivatives
- Direct Parent
- Indolecarboxamides and derivatives
- Alternative Parents
- N-alkylindoles / Indoles / Isobenzofurans / Isocoumarans / N-acylpiperidines / Pyrrole carboxamides / Substituted pyrroles / Benzenoids / Aryl chlorides / Tertiary carboxylic acid amides show 10 more
- Substituents
- Amine / Amino acid or derivatives / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzenoid / Carboxamide group / Carboxylic acid derivative / Dialkyl ether show 26 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- LZ0EU1YHCK
- CAS number
- 920022-47-5
- InChI Key
- QZXVLRCMAHJVIP-UHFFFAOYSA-N
- InChI
- InChI=1S/C25H28ClN3O2/c1-27(2)13-14-29-16-21(20-8-7-19(26)15-23(20)29)24(30)28-11-9-25(10-12-28)22-6-4-3-5-18(22)17-31-25/h3-8,15-16H,9-14,17H2,1-2H3
- IUPAC Name
- {2-[6-chloro-3-({3H-spiro[2-benzofuran-1,4'-piperidine]-1'-yl}carbonyl)-1H-indol-1-yl]ethyl}dimethylamine
- SMILES
- CN(C)CCN1C=C(C(=O)N2CCC3(CC2)OCC2=CC=CC=C32)C2=CC=C(Cl)C=C12
References
- General References
- Not Available
- External Links
- PubChem Compound
- 59657596
- PubChem Substance
- 347828918
- ChemSpider
- 52084863
- BindingDB
- 50077217
- ChEMBL
- CHEMBL3416885
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Autism Disorder 1 1 Completed Not Available Autism Disorder 1 1 Completed Basic Science Healthy Volunteers (HV) 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 0.00667 mg/mL ALOGPS logP 3.73 ALOGPS logP 3.58 Chemaxon logS -4.8 ALOGPS pKa (Strongest Basic) 9.15 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 37.71 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 125.27 m3·mol-1 Chemaxon Polarizability 49.27 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes 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 splash10-000i-0020900000-1f27ce207af7d64bef19 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0000900000-b7fe4ea07ccf6220e9d3 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0abi-0000900000-9f93e4ea7107af97b336 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00li-4016900000-815e04463ed524cf555b Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0kpr-4968300000-e04221f112059ae45619 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00o0-8539300000-1f37a84e6b41b871042c 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]- 199.82187 predictedDeepCCS 1.0 (2019) [M+H]+ 202.17987 predictedDeepCCS 1.0 (2019) [M+Na]+ 209.16666 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 23:48 / Updated at June 12, 2020 16:53