Neflamapimod

Identification

Generic Name
Neflamapimod
DrugBank Accession Number
DB07138
Background

Neflamapimod has been used in trials studying the treatment of Alzheimer's Disease and Mild Cognitive Impairment.

Type
Small Molecule
Groups
Investigational
Structure
Thumb
Weight
Average: 436.262
Monoisotopic: 434.981144439
Chemical Formula
C19H9Cl2F2N3OS
Synonyms
  • Neflamapimod
External IDs
  • VD-31,745
  • VD-31745
  • VRT-031745
  • VX 745
  • VX-745
  • VX745

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
Improve clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events & improve clinical decision support.
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UMitogen-activated protein kinase 14Not AvailableHumans
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
Adverseeffects
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.
Learn more
Improve decision support & research outcomes with our structured adverse effects data.
Learn more
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 diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups.
Kingdom
Organic compounds
Super Class
Organosulfur compounds
Class
Thioethers
Sub Class
Aryl thioethers
Direct Parent
Diarylthioethers
Alternative Parents
Dichlorobenzenes / Thiophenol ethers / Fluorobenzenes / Pyrimidones / Aryl chlorides / Aryl fluorides / Pyridazines and derivatives / Heteroaromatic compounds / Vinylogous amides / Sulfenyl compounds
show 8 more
Substituents
1,3-dichlorobenzene / Aromatic heteropolycyclic compound / Aryl chloride / Aryl fluoride / Aryl halide / Azacycle / Benzenoid / Chlorobenzene / Diarylthioether / Fluorobenzene
show 20 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
TYL52QM320
CAS number
209410-46-8
InChI Key
VEPKQEUBKLEPRA-UHFFFAOYSA-N
InChI
InChI=1S/C19H9Cl2F2N3OS/c20-11-2-1-3-12(21)17(11)18-14-5-7-16(25-26(14)9-24-19(18)27)28-15-6-4-10(22)8-13(15)23/h1-9H
IUPAC Name
5-(2,6-dichlorophenyl)-2-[(2,4-difluorophenyl)sulfanyl]-6H-pyrimido[1,6-b]pyridazin-6-one
SMILES
FC1=CC(F)=C(SC2=NN3C=NC(=O)C(=C3C=C2)C2=C(Cl)C=CC=C2Cl)C=C1

References

General References
Not Available
PubChem Compound
3038525
PubChem Substance
99443609
ChemSpider
2302086
BindingDB
15244
ChEBI
90528
ChEMBL
CHEMBL119385
ZINC
ZINC000013493055
PDBe Ligand
52P
PDB Entries
3fc1 / 3hp5 / 3zsi

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2Active Not RecruitingTreatmentDementia With Lewy Body Disease1
2CompletedTreatmentAlzheimer's Disease (AD)2
2CompletedTreatmentAlzheimer's Disease (AD) / Mild Cognitive Impairment (MCI)1
2RecruitingTreatmentAlzheimer's Disease (AD)1
2TerminatedTreatmentHuntington's Disease (HD)1

Pharmacoeconomics

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

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.000559 mg/mLALOGPS
logP5.17ALOGPS
logP4.89ChemAxon
logS-5.9ALOGPS
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area45.03 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity108.15 m3·mol-1ChemAxon
Polarizability38.75 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9954
Blood Brain Barrier+0.944
Caco-2 permeable+0.5479
P-glycoprotein substrateNon-substrate0.8052
P-glycoprotein inhibitor INon-inhibitor0.5821
P-glycoprotein inhibitor IINon-inhibitor0.9321
Renal organic cation transporterNon-inhibitor0.7817
CYP450 2C9 substrateNon-substrate0.7705
CYP450 2D6 substrateNon-substrate0.808
CYP450 3A4 substrateSubstrate0.5676
CYP450 1A2 substrateInhibitor0.8606
CYP450 2C9 inhibitorInhibitor0.6849
CYP450 2D6 inhibitorNon-inhibitor0.8903
CYP450 2C19 inhibitorInhibitor0.6231
CYP450 3A4 inhibitorNon-inhibitor0.846
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7229
Ames testNon AMES toxic0.7209
CarcinogenicityNon-carcinogens0.8646
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.2006 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9919
hERG inhibition (predictor II)Non-inhibitor0.8667
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

Drugtargets2
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Protein serine/threonine kinase activity
Specific Function
Serine/threonine kinase which acts as an essential component of the MAP kinase signal transduction pathway. MAPK14 is one of the four p38 MAPKs which play an important role in the cascades of cellu...
Gene Name
MAPK14
Uniprot ID
Q16539
Uniprot Name
Mitogen-activated protein kinase 14
Molecular Weight
41292.885 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
  2. Duffy JP, Harrington EM, Salituro FG, Cochran JE, Green J, Gao H, Bemis GW, Evindar G, Galullo VP, Ford PJ, Germann UA, Wilson KP, Bellon SF, Chen G, Taslimi P, Jones P, Huang C, Pazhanisamy S, Wang YM, Murcko MA, Su MS: The Discovery of VX-745: A Novel and Selective p38alpha Kinase Inhibitor. ACS Med Chem Lett. 2011 Jul 28;2(10):758-63. doi: 10.1021/ml2001455. eCollection 2011 Oct 13. [Article]

Drug created on September 15, 2010 21:19 / Updated on February 21, 2021 18:52