Basic information
- CAS
1224591-33-6- Standard SMILES
CN1CCC2(CC1)NCC(=O)N2Cc1ccccc1- InChIKey
BSQPTZYKCAULBH-UHFFFAOYSA-N- Molecular formula
- C15H21N3O
- Average molar mass
- 259.35 g/mol
- Monoisotopic mass
- 259.1684623
Overview
oral small molecule drug candidate that binds and reverses an altered conformation of the scaffolding protein filamin A found in Alzheimer’s disease brain
Names & identifiers
- Preferred name
- Simufilam
- IUPAC
- 4-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-3-one
- English name
- 1,4,8-Triazaspiro[4.5]decan-2-one, 8-methyl-1-(phenylmethyl)-
- Molecular formula
- C15H21N3O
- Molecular weight
- 259.35
Names & synonyms
Simufilam1224591-33-6PTI-125PTI-910c01056NV440YIO0C-0105FILORARefChem:1831301-Benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-2-onesimufilamumSimufilam [USAN]
Show more names
Simufilam PTI-125,4,8-Triazaspiro[4.5]decan-2-one, 8-methyl-1-(phenylmethyl)-1,4,8-Triazaspiro[4.5]decan-2-one, 8-methyl-1-(phenylmethyl)-
C0105MUNII-6NV440YIO04-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-3-oneSimufilam (USAN)WHO 117781-benzyl-8-methyl-1,4,8-triazaspiro(4.5)decan-2-one1,4,8-Triazaspiro(4.5)decan-2-one, 8-methyl-1-(phenylmethyl)-PTI-125 dihydrochloride
Database identifiers
- CAS
1224591-33-6- PubChem CID
- 46195331
- ChEMBL
CHEMBL4650230- UNII
- 6NV440YIO0
- Nikkaji
- J3.756.764G
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 35.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 330
Physicochemical properties
- Boiling point
- 447.4 · 447.4±45.0 °C(Predicted)
- Density
- 1.18 · 1.18±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- pka
- 9.52 · 9.52±0.20(Predicted)
- form
- Solid
- color
- White to off-white
- FDA UNII
- 6 NV440YIO0 · 6NV440YIO0
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Applications
UsesSimufilam (PTI-125), a compound, can be uesd for screening of agent candidate.
Suppliers23 total
江苏艾康生物医药研发有限公司025-66061636 19370895928 · [email protected]
山东大有药物研发有限公司[email protected] 15165037910 · [email protected]
河南阿尔法化工有限公司0371-55013243 15324716602 · [email protected]
銳迪國際科技有限公司18024082417 · [email protected]
学研惠（武汉）科技有限公司15727060112 · [email protected]
上海瀚香生物科技有限公司177-54423994 17754423994 · [email protected]
上海悦耳化学品有限公司+86-021-50890968，021-50891159 +86-18601776121 · [email protected]
金瓯生物医药（南京）有限公司13000000000 · [email protected]
上海喀露蓝科技有限公司18149758185 18149758185 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
上海创焰化学科技有限公司021-11111111 11111111111 · [email protected]
上海碧咸医药科技有限公司13816613772 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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