Falnidamol
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Falnidamol
- DrugBank Accession Number
- DB12966
- Background
Falnidamol has been used in trials studying the treatment of Unspecified Adult Solid Tumor, Protocol Specific.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 387.85
Monoisotopic: 387.1374495 - Chemical Formula
- C18H19ClFN7
- Synonyms
- Falnidamol
- External IDs
- BIBX 1382
- BIBX-1382
Pharmacology
- Indication
Not Available
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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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!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
- Not Available
- 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
- Secondary alkylarylamines / Fluorobenzenes / Chlorobenzenes / Aminopyrimidines and derivatives / Piperidines / Imidolactams / Aryl fluorides / Aryl chlorides / Heteroaromatic compounds / Trialkylamines show 5 more
- Substituents
- Amine / Aminopyrimidine / Aniline or substituted anilines / Aromatic heteropolycyclic compound / Aryl chloride / Aryl fluoride / Aryl halide / Azacycle / Chlorobenzene / Fluorobenzene show 17 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 0MU316797D
- CAS number
- 196612-93-8
- InChI Key
- FTFRZXFNZVCRSK-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H19ClFN7/c1-27-6-4-11(5-7-27)25-18-21-9-15-16(26-18)17(23-10-22-15)24-12-2-3-14(20)13(19)8-12/h2-3,8-11H,4-7H2,1H3,(H,21,25,26)(H,22,23,24)
- IUPAC Name
- N8-(3-chloro-4-fluorophenyl)-N2-(1-methylpiperidin-4-yl)pyrimido[5,4-d][1,3]diazine-2,8-diamine
- SMILES
- CN1CCC(CC1)NC1=NC=C2N=CN=C(NC3=CC=C(F)C(Cl)=C3)C2=N1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6918508
- PubChem Substance
- 347829106
- ChemSpider
- 5293705
- BindingDB
- 50375639
- ChEBI
- 93243
- ChEMBL
- CHEMBL258940
- ZINC
- ZINC000001494443
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 1 Suspended Treatment Unspecified Adult Solid Tumor, Protocol Specific 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 0.0468 mg/mL ALOGPS logP 2.98 ALOGPS logP 2.85 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 13.6 Chemaxon pKa (Strongest Basic) 8.45 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 78.86 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 104.5 m3·mol-1 Chemaxon Polarizability 39.41 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No 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 splash10-000i-0009000000-d7c84b9f73fcbc06a2f1 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0009000000-23bd2bcde59feacf6252 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0029000000-36d4d01a2f815d566462 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0009000000-a4379bc9af752fe80e81 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0v6r-1349000000-c4fb2a3a5200b19e1f8e Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0f8a-5896000000-0f31a889ec7585dda04f Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 189.83958 predictedDeepCCS 1.0 (2019) [M+H]+ 192.2585 predictedDeepCCS 1.0 (2019) [M+Na]+ 200.08507 predictedDeepCCS 1.0 (2019)
Drug created at October 21, 2016 01:38 / Updated at February 21, 2021 18:54