NAV

Falnidamol

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
3D
Similar Structures
Weight
Average: 387.85
Monoisotopic: 387.1374495
Chemical Formula
C18H19ClFN7
Synonyms
  • Falnidamol
External IDs
  • BIBX 1382
  • BIBX-1382
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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
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
PubChem Compound
6918508
PubChem Substance
347829106
ChemSpider
5293705
BindingDB
50375639
ChEBI
93243
ChEMBL
CHEMBL258940
ZINC
ZINC000001494443

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1SuspendedTreatmentUnspecified Adult Solid Tumor, Protocol Specific1

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 Solubility0.0468 mg/mLALOGPS
logP2.98ALOGPS
logP2.85Chemaxon
logS-3.9ALOGPS
pKa (Strongest Acidic)13.6Chemaxon
pKa (Strongest Basic)8.45Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area78.86 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity104.5 m3·mol-1Chemaxon
Polarizability39.41 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
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/MSsplash10-000i-0009000000-d7c84b9f73fcbc06a2f1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0009000000-23bd2bcde59feacf6252
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0029000000-36d4d01a2f815d566462
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0009000000-a4379bc9af752fe80e81
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0v6r-1349000000-c4fb2a3a5200b19e1f8e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f8a-5896000000-0f31a889ec7585dda04f
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]-189.83958
predicted
DeepCCS 1.0 (2019)
[M+H]+192.2585
predicted
DeepCCS 1.0 (2019)
[M+Na]+200.08507
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 01:38 / Updated at February 21, 2021 18:54