NAV

Roniciclib

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

Identification

Generic Name
Roniciclib
DrugBank Accession Number
DB12974
Background

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

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 430.45
Monoisotopic: 430.128646215
Chemical Formula
C18H21F3N4O3S
Synonyms
  • Roniciclib
External IDs
  • Bay 1000394
  • BAY10-00394
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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 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
Alcohol / Alkyl aryl ether / Alkyl fluoride / Alkyl halide / Amine / Aminopyrimidine / Aniline or substituted anilines / Aromatic heteromonocyclic compound / Azacycle / Ether
show 15 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
0W9Q8U337A
CAS number
1223498-69-8
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

References

General References
Not Available
PubChem Compound
71494949
PubChem Substance
347829114
ChemSpider
32697590
ZINC
ZINC000095616570
PDBe Ligand
R0N
PDB Entries
5iev

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2TerminatedTreatmentSmall Cell Lung Cancer (SCLC)1
2WithdrawnTreatmentSolid Tumors1
1CompletedNot AvailableOncology, Medical1
1CompletedTreatmentNeoplasm4
1, 2TerminatedTreatmentSmall Cell Lung Cancer (SCLC)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 Solubility0.0496 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/MSsplash10-03e9-0001900000-3343c16812015c3b8786
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0009100000-134c0fbea9d3d15118e3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0076-0009000000-def49e1117957a6afae3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-08fr-1007900000-400e4c4b7bd59761611a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f79-0049100000-d655b241d0c5eb3cbb6b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-06r2-1119200000-bbfad801a951434f5764
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]-189.81372
predicted
DeepCCS 1.0 (2019)
[M+H]+192.2093
predicted
DeepCCS 1.0 (2019)
[M+Na]+198.49413
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 01:44 / Updated at February 21, 2021 18:54