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
Structure for Roniciclib (DB12974)
- Weight
- Average: 430.45
Monoisotopic: 430.128646215 - Chemical Formula
- C18H21F3N4O3S
- Synonyms
- Roniciclib
- External IDs
- Bay 1000394
- BAY10-00394
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data.- 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
- External Links
- PubChem Compound
- 71494949
- PubChem Substance
- 347829114
- ChemSpider
- 32697590
- ZINC
- ZINC000095616570
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Terminated Treatment Small Cell Lung Cancer (SCLC) 1 2 Withdrawn Treatment Solid Tumors 1 1 Completed Not Available Oncology, Medical 1 1 Completed Treatment Neoplastic Disease 4 1, 2 Terminated Treatment Small Cell Lung Cancer (SCLC) 1 1, 2 Withdrawn Treatment Non-Small Cell Lung Carcinoma (NSCLC) 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
Property Value Source 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
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash 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