Roniciclib

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

Identification

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Name
Roniciclib
Accession Number
DB12974
Type
Small Molecule
Groups
Investigational
Description

Roniciclib has been investigated for the treatment of Small Cell Lung Carcinoma.

Structure
Thumb
Synonyms
Not Available
External IDs
Bay 1000394 / BAY10-00394
Categories
UNII
0W9Q8U337A
CAS number
1223498-69-8
Weight
Average: 430.45
Monoisotopic: 430.128646215
Chemical Formula
C18H21F3N4O3S
InChI Key
UELYDGOOJPRWGF-SRQXXRKNSA-N
InChI
InChI=1S/C18H21F3N4O3S/c1-10(26)11(2)28-16-15(18(19,20)21)9-23-17(25-16)24-12-3-5-13(6-4-12)29(22,27)14-7-8-14/h3-6,9-11,14,22,26H,7-8H2,1-2H3,(H,23,24,25)/t10-,11-,29+/m1/s1
IUPAC Name
[cyclopropyl({4-[(4-{[(2R,3R)-3-hydroxybutan-2-yl]oxy}-5-(trifluoromethyl)pyrimidin-2-yl)amino]phenyl})imino-lambda6-sulfanyl]one
SMILES
C[C@@H](O)[C@@H](C)OC1=C(C=NC(NC2=CC=C(C=C2)[S@](=N)(=O)C2CC2)=N1)C(F)(F)F

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
71494949
PubChem Substance
347829114
ChemSpider
32697590

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedNot AvailableOncology, Medical1
1CompletedTreatmentNeoplasms2
1, 2TerminatedTreatmentSmall Cell Lung Carcinoma1
2TerminatedTreatmentSmall Cell Lung Carcinoma1
2WithdrawnTreatmentTumors, Solid1

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 Solubility0.0496 mg/mLALOGPS
logP3.24ALOGPS
logP3.25ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)11.8ChemAxon
pKa (Strongest Basic)2.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area108.19 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity101.21 m3·mol-1ChemAxon
Polarizability39.89 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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/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 aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Aniline and substituted anilines
Direct Parent
Aniline and substituted anilines
Alternative Parents
Aminopyrimidines and derivatives / Alkyl aryl ethers / Heteroaromatic compounds / Secondary alcohols / Secondary amines / Azacyclic compounds / Organosulfur compounds / Organopnictogen compounds / Organofluorides / Organic oxides
show 2 more
Substituents
Aniline or substituted anilines / Alkyl aryl ether / Aminopyrimidine / Pyrimidine / Heteroaromatic compound / Secondary alcohol / Ether / Azacycle / Organoheterocyclic compound / Secondary amine
show 15 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 19:44 / Updated on June 04, 2019 07:45