NAV

Roniciclib

This drug entry is astuband 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
年代mall Molecule
Groups
Investigational
年代tructure
 3D
年代imilar Structures
Weight
Average: 430.45
Monoisotopic: 430.128646215
Chemical Formula
C18H21F3N4O3年代
年代ynonyms
  • Roniciclib
External IDs
  • Bay 1000394
  • BAY10-00394

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/ADRsBrowse all" title="" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug InteractionsLearn More" title="" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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 byClassyfire
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
年代uper Class
Benzenoids
Class
Benzene and substituted derivatives
年代ub Class
Aniline and substituted anilines
Direct Parent
Aniline and substituted anilines
Alternative Parents
Aminopyrimidines and derivatives/Alkyl aryl ethers/Heteroaromatic compounds/二级醇/年代econdary amines/Azacyclic compounds/Organosulfur compounds/Organopnictogen compounds/Organofluorides/Organic oxides
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年代ubstituents
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
年代MILES
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项
5iev

Clinical Trials

Clinical TrialsLearn More" title="" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
Phase 年代tatus Purpose Conditions Count
2 Terminated Treatment 年代mall Cell Lung Cancer (SCLC) 1
2 Withdrawn Treatment 年代olid Tumors 1
1 Completed Not Available Oncology, Medical 1
1 Completed Treatment Neoplasm 4
1, 2 Terminated Treatment 年代mall Cell Lung Cancer (SCLC) 1
1, 2 Withdrawn Treatment Non-Small Cell Lung Cancer (NSCLC) 1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

年代tate
Not Available
Experimental Properties
Not Available
Predicted Properties
Property Value 年代ource
Water Solubility 0.0496 mg/mL ALOGPS
logP 3.24 ALOGPS
logP 3.25 Chemaxon
logS -3.9 ALOGPS
pKa (Strongest Acidic) 11.8 Chemaxon
pKa (Strongest Basic) 2.5 Chemaxon
Physiological Charge 0 Chemaxon
Hydrogen Acceptor Count 7 Chemaxon
Hydrogen Donor Count 3 Chemaxon
Polar Surface Area 108.19 Å2 Chemaxon
Rotatable Bond Count 8 Chemaxon
Refractivity 101.21 m3·mol-1 Chemaxon
Polarizability 39.89 Å3 Chemaxon
Number of Rings 3 Chemaxon
Bioavailability 1 Chemaxon
Rule of Five Yes Chemaxon
Ghose Filter Yes Chemaxon
Veber's Rule No Chemaxon
MDDR-like Rule Yes Chemaxon
Predicted ADMET Features
Not Available

年代pectra

Mass Spec (NIST)
Not Available
年代pectra
年代pectrum 年代pectrum Type 年代plash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available

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