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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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CHEMISTRY
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36 Drugs in Development

36 Drugs in Development

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Synopsis

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Chemistry

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Also known as: Simufilam [usan], Pti-125, Pti-910, C0105, 6nv440yio0, C0105m

Molecular Formula

C₁₅H₂₁N₃O

Molecular Weight

259.35 g/mol

InChI Key

BSQPTZYKCAULBH-UHFFFAOYSA-N

FDA UNII

6NV440YIO0

1 2D Structure

Simufilam

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-3-one

2.1.2 InChI

InChI=1S/C15H21N3O/c1-17-9-7-15(8-10-17)16-11-14(19)18(15)12-13-5-3-2-4-6-13/h2-6,16H,7-12H2,1H3

2.1.3 InChI Key

BSQPTZYKCAULBH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1CCC2(CC1)NCC(=O)N2CC3=CC=CC=C3

2.2 Other Identifiers

2.2.1 UNII

6NV440YIO0

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 4-benzyl-8-methyl-1,4,8-triazaspiro(4.5)decan-3-one

2. Pti-125

2.3.2 Depositor-Supplied Synonyms

1. Simufilam [usan]

2. Pti-125

3. Pti-910

4. C0105

5. 6nv440yio0

6. C0105m

7. C-0105

8. 1224591-33-6

9. 1-benzyl-8-methyl-1,4,8-triazaspiro(4.5)decan-2-one

10. 1,4,8-triazaspiro(4.5)decan-2-one, 8-methyl-1-(phenylmethyl)-

11. 1-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-2-one

12. Simufilam [inn]

13. Unii-6nv440yio0

14. Chembl4650230

15. Schembl12627054

16. Ex-a5320

17. Who 11778

18. Hy-139142

19. Cs-0179880

2.4 Create Date

2010-07-06

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₂₁N₃O
Molecular Weight	259.35 g/mol
XLogP3	1.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	259.168462302 g/mol
Monoisotopic Mass	259.168462302 g/mol
Topological Polar Surface Area	35.6 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	330
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1