NAV

RO-5028442

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
3D
Similar Structures
Weight
Average: 437.97
Monoisotopic: 437.1870049
Chemical Formula
C25H28ClN3O2
Synonyms
Not Available
External IDs
  • RG 7314
  • RO5028442
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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
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
PubChem Compound
59657596
PubChem Substance
347828918
ChemSpider
52084863
BindingDB
50077217
ChEMBL
CHEMBL3416885

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentAutism Disorder1
1CompletedNot AvailableAutism Disorder1
1CompletedBasic ScienceHealthy 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
PropertyValueSource
Water Solubility0.00667 mg/mLALOGPS
logP3.73ALOGPS
logP3.58Chemaxon
logS-4.8ALOGPS
pKa (Strongest Basic)9.15Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area37.71 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity125.27 m3·mol-1Chemaxon
Polarizability49.27 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
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-0020900000-1f27ce207af7d64bef19
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0000900000-b7fe4ea07ccf6220e9d3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0abi-0000900000-9f93e4ea7107af97b336
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00li-4016900000-815e04463ed524cf555b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0kpr-4968300000-e04221f112059ae45619
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00o0-8539300000-1f37a84e6b41b871042c
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]-199.82187
predicted
DeepCCS 1.0 (2019)
[M+H]+202.17987
predicted
DeepCCS 1.0 (2019)
[M+Na]+209.16666
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 23:48 / Updated at June 12, 2020 16:53