Orteronel

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

Identification

Name
Orteronel
Accession Number
DB12066
Type
Small Molecule
Groups
Investigational
Description

Orteronel has been investigated for the treatment of Prostate Cancer.

Structure
Thumb
Synonyms
Not Available
External IDs
Tak 700 / TAK-700
Categories
Not Available
UNII
UE5K2FNS92
CAS number
566939-85-3
Weight
Average: 307.353
Monoisotopic: 307.132076799
Chemical Formula
C18H17N3O2
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

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
9796590
PubChem Substance
347828375
ChemSpider
7972356
BindingDB
50358201
ChEMBL
CHEMBL1921976
HET
7D6
Wikipedia
Orteronel
PDB Entries
5irq

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1Active Not RecruitingTreatmentPost Menopausal, Hormone Receptor Positive Breast Cancer1
1, 2CompletedTreatmentProstate Cancer2
1, 2CompletedTreatmentProstatic Neoplasms1
1, 2WithdrawnTreatmentCastration-Resistant Prostate Cancer (CRPC) / Prostate Cancer1
2CompletedTreatmentProstate Cancer2
2RecruitingTreatmentMetastatic Breast Cancer (MBC)1
2TerminatedTreatmentAdenocarcinoma of the Prostate / Hormone-Resistant Prostate Cancer / Recurrent Prostate Cancer / Stage IV Prostate Cancer1
2TerminatedTreatmentProstate Cancer1
2TerminatedTreatmentProstate Cancer / Prostatic Neoplasms1
2WithdrawnTreatmentProstate Cancer1
3Active Not RecruitingTreatmentProstate Cancer2
3CompletedTreatmentProstate Cancer3
3WithdrawnTreatmentProstate Cancer1

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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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 / N-substituted imidazole / Azole / Imidazole / Heteroaromatic compound / Tertiary alcohol / Carboxamide group / Secondary carboxylic acid amide / Carboxylic acid derivative / Azacycle
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 15:17 / Updated on October 01, 2018 15:09