Neflamapimod
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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
- 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
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMitogen-activated protein kinase 14 Not Available Humans - 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 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
- External Links
- 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
Phase Status Purpose Conditions Count 2 Completed Treatment Alzheimer's Disease (AD) 3 2 Completed Treatment Alzheimer's Disease (AD) / Mild Cognitive Impairment (MCI) 1 2 Completed Treatment Dementia With Lewy Body Disease 1 2 Recruiting Treatment Dementia With Lewy Body Disease 1 2 Terminated Treatment Coronavirus Disease 2019 (COVID‑19) / Huntington'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
Property Value Source Water Solubility 0.000559 mg/mL ALOGPS logP 5.17 ALOGPS logP 4.89 Chemaxon logS -5.9 ALOGPS pKa (Strongest Basic) -5.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 45.03 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 108.15 m3·mol-1 Chemaxon Polarizability 38.75 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
Property Value Probability Human Intestinal Absorption + 0.9954 Blood Brain Barrier + 0.944 Caco-2 permeable + 0.5479 P-glycoprotein substrate Non-substrate 0.8052 P-glycoprotein inhibitor I Non-inhibitor 0.5821 P-glycoprotein inhibitor II Non-inhibitor 0.9321 Renal organic cation transporter Non-inhibitor 0.7817 CYP450 2C9 substrate Non-substrate 0.7705 CYP450 2D6 substrate Non-substrate 0.808 CYP450 3A4 substrate Substrate 0.5676 CYP450 1A2 substrate Inhibitor 0.8606 CYP450 2C9 inhibitor Inhibitor 0.6849 CYP450 2D6 inhibitor Non-inhibitor 0.8903 CYP450 2C19 inhibitor Inhibitor 0.6231 CYP450 3A4 inhibitor Non-inhibitor 0.846 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7229 Ames test Non AMES toxic 0.7209 Carcinogenicity Non-carcinogens 0.8646 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.2006 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9919 hERG inhibition (predictor II) Non-inhibitor 0.8667
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0059-9722800000-c5be23e8998fe64c93d6 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0000900000-7a70bd1e40a278c854a8 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0000900000-7a32102de3fb0db1af2b Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0001900000-b8f015706c1272f02605 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0004900000-81e4fdbd31f74d029918 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-05gv-0009100000-5161c52e8b4b05189089 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00e9-1009100000-5ea1010f9595124f21ce 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]- 193.35243 predictedDeepCCS 1.0 (2019) [M+H]+ 195.71045 predictedDeepCCS 1.0 (2019) [M+Na]+ 202.40683 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsMitogen-activated protein kinase 14
- 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
- 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]
- 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 at September 15, 2010 21:19 / Updated at February 21, 2021 18:52