Basic information
- CAS
105219-56-5- Standard SMILES
Cc1nnc2n1-c1sc(CCC(=O)N3CCOCC3)cc1C(c1ccccc1Cl)=NC2- InChIKey
JGPJQFOROWSRRS-UHFFFAOYSA-N- Molecular formula
- C22H22ClN5O2S
- Average molar mass
- 456 g/mol
- Monoisotopic mass
- 455.1182738
Overview
LSM-2613 is an organonitrogen heterocyclic compound and an organosulfur heterocyclic compound.
Names & identifiers
- Preferred name
- Apafant
- IUPAC
- 3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-1-morpholin-4-ylpropan-1-one
- English name
- Apafant
- Molecular formula
- C22H22ClN5O2S
- Molecular weight
- 455.96
Names & synonyms
Apafant105219-56-5Web 2086WEB-2086triazolodiazepineApafantoApafantumWEB2086WEB 2086BSApafant [USAN:INN]Apafantum [INN-Latin]Apafanto [INN-Spanish]
Show more names
WEB 208WEB2086【SML0238】4-[3-[4[(2-Chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a]diazepin-2-yl]-1-oxopropyl]morpholine4-[3-[4[(2-CHLOROPHENYL)-9-METHYL-6H-THIENO[3,2-F][1,2,4]TRIAZOLO[4,3-A]DIAZEPIN-2-YL]-1-OXOPROPYL]]MORPHOLINE4-(2-Chlorophenyl)-9-methyl-2-(3-morpholino-3-oxopropyl)-6H-thieno[3,2- f] [1,2,4]triazolo[4,3-a][1,4]diazepine3-(4-(2-Chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-2-yl)-1-morpholinopropan-1-one4-[3-[4-(2-Chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-α][1,4]diazepin-2-yl]-1-oxopropyl]-morpholine
DTXSID5048974WEB 2086 BSApafant [INN]BRN 4302553J613NI05SVDTXCID5028900WEB-2086-BSAPAFANT [JAN]
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 691
Physicochemical properties
- Melting point
- 186 · 186-188°C
- Boiling point
- 720.2 · 720.2±70.0 °C(Predicted)
- Density
- 1.48 · 1.48
- storage temp.
- 2 · 2-8°C
- solubility
- 10 mg/mL · DMSO: soluble10mg/mL (clear solution)
- pka
- 2.36 · 2.36±0.40(Predicted)
- form
- powder
- color
- white to beige
- Stability
- 2 years · Stable for 2 years from date of purchase as supplied. Solutions in DMSO or ethanol may be stored at -20° for up to 3 months.
- InChI
- 1S/C22H22ClN5O2S/c1-14-25-26-19-13-24-21(16-4-2-3-5-18(16)23)17-12-15(31-22(17)28(14)19)6-7-20(29)27-8-10-30-11-9-27/h2-5,12H,6-11,13H2,1H3
- InChIKey
- JGPJQFOROWSRRS-UHFFFAOYSA-N
- SMILES
- Cc1nnc2CN=C(c3ccccc3Cl)c4cc(CCC(=O)N5CCOCC5)sc4-n12
- FDA UNII
- 613 NI05SV · J613NI05SV
- UNSPSC Code
- 12352200 · 12352200
- NACRES
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H361 (100%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]
P203, P280, P318, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesRepr. 2 (100%)
Safety data
- wgk
- 3
- Toxicity
- LD50 in mice (mg/kg): 540 i.v.; 4600 orally (Casals-Stenzel)
- Signal word
- Warning
- Symbol(GHS)
- GHS08
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H361
- Precautionary statements
- P201-P202-P281-P308+P313-P405-P501
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
Fibrinolysin or agents that convert plasminogen to FIBRINOLYSIN.
Drugs or agents which antagonize or impair any mechanism leading to blood platelet aggregation, whether during the phases of activation and shape change or following the dense-granule release reaction and stimulation of the prostaglandin-thromboxane system.
Applications
DescriptionWEB-2086 (105219-56-5) is a potent and selective antagonist of the platelet activating factor (PAF) receptor (Ki = 16.3 nM).1Displays an activity profile which includes antiinflammatory, antiangiogenesis and anticancer activity.2Along with leukotriene antagonists, WEB-2086 cooperatively provides a robust antiinflammatory effect regulating PMNL migration and edema formation.3Displays analgesic effects in animal models of neuropathic pain.4Active in vivo.
UsesPlatelet activating factor (PAF) antagonist.
UsesTool to evaluate the role of PAF in experimental models of human disease.
Upstream & downstream products
Downstream products
Suppliers43 total
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海优宁维生物科技股份有限公司15921930842 15921930842 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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