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Orteronel

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

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Data Packages
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Identification

Generic Name
Orteronel
DrugBank Accession Number
DB12066
Background

Orteronel has been investigated for the treatment of Prostate Cancer.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 307.353
Monoisotopic: 307.132076799
Chemical Formula
C18H17N3O2
Synonyms
  • Orteronel
External IDs
  • Tak 700
  • TAK-700
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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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as naphthalenecarboxamides. These are compounds containing a naphthalene moiety, which bears a carboxylic acid amide group at one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene rings.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Naphthalenes
Sub Class
Naphthalenecarboxylic acids and derivatives
Direct Parent
Naphthalenecarboxamides
Alternative Parents
N-substituted imidazoles / Tertiary alcohols / Heteroaromatic compounds / Secondary carboxylic acid amides / Azacyclic compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
2-naphthalenecarboxamide / Alcohol / Aromatic heteropolycyclic compound / Azacycle / Azole / Carboxamide group / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative / Imidazole
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
UE5K2FNS92
CAS number
566939-85-3
InChI Key
OZPFIJIOIVJZMN-SFHVURJKSA-N
InChI
InChI=1S/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)/t18-/m0/s1
IUPAC Name
6-[(7S)-7-hydroxy-5H,6H,7H-pyrrolo[1,2-c]imidazol-7-yl]-N-methylnaphthalene-2-carboxamide
SMILES
CNC(=O)C1=CC=C2C=C(C=CC2=C1)[C@@]1(O)CCN2C=NC=C12

References

General References
Not Available
PubChem Compound
9796590
PubChem Substance
347828375
ChemSpider
7972356
BindingDB
50358201
ChEMBL
CHEMBL1921976
ZINC
ZINC000003943521
PDBe Ligand
7D6
Wikipedia
Orteronel
PDB Entries
5irq

Clinical Trials

Clinical Trials
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PhaseStatusPurposeConditionsCountStart DateWhy Stopped100+ additional columns
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3Active Not RecruitingTreatmentProstate Cancer2somestatusstop reasonjust information to hide
3CompletedTreatmentProstate Cancer3somestatusstop reasonjust information to hide
3WithdrawnTreatmentProstate Cancer1somestatusstop reasonjust information to hide
2CompletedTreatmentMetastatic Breast Cancer1somestatusstop reasonjust information to hide
2CompletedTreatmentProstate Cancer2somestatusstop reasonjust information to hide

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 Solubility0.107 mg/mLALOGPS
logP1.36ALOGPS
logP0.75Chemaxon
logS-3.5ALOGPS
pKa (Strongest Acidic)12.85Chemaxon
pKa (Strongest Basic)6.2Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area67.15 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity88.3 m3·mol-1Chemaxon
Polarizability33.21 Å3Chemaxon
Number of Rings4Chemaxon
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-00b9-5290000000-38860c96905b345fecdd
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a6r-0089000000-c368f232d539c30ac3d8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a6r-0297000000-ea3375ff890cfd4b7315
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a6r-0091000000-b42ee2618a6dfb6b2214
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-054k-0192000000-bf45cdb7918ea5dadeeb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a6r-1691000000-a2e9dd82c0240791602f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-5910000000-04c5822f61e397dd57a5
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]-165.46465
predicted
DeepCCS 1.0 (2019)
[M+H]+167.82265
predicted
DeepCCS 1.0 (2019)
[M+Na]+174.68938
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:17 / Updated at February 21, 2021 18:53