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Chemistry

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Also known as: Sep-363856, Unii-3k6270mg59, Sep-856, 1310426-33-5, 1-[(7s)-5,7-dihydro-4h-thieno[2,3-c]pyran-7-yl]-n-methylmethanamine, 3k6270mg59

Molecular Formula

C₉H₁₃NOS

Molecular Weight

183.27 g/mol

InChI Key

ABDDQTDRAHXHOC-QMMMGPOBSA-N

FDA UNII

3K6270MG59

SEP-363856 is a novel psychotropic drug being investigated for the treatment of schizophrenia. Unlike other drugs used for this condition, SEP-363856 does not bind to the dopamine D2 receptors, but exerts actions on the trace amineassociated receptor 1 (TAAR1) and 5-hydroxytryptamine type 1A (5-HT1A). SEP-363856 was developed by Sunovion pharmaceuticals. An initial clinical study has shown this drug may be effective against both positive and negative symptoms of schizophrenia. Negative symptoms of schizophrenia are more difficult to treat and may include flattened affect, anhedonia, and social withdrawal. Additional clinical trials of SEP-363856 are required to confirm the safety and efficacy of this drug.

1 2D Structure

Ulotaront

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[(7S)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-N-methylmethanamine

2.1.2 InChI

InChI=1S/C9H13NOS/c1-10-6-8-9-7(2-4-11-8)3-5-12-9/h3,5,8,10H,2,4,6H2,1H3/t8-/m0/s1

2.1.3 InChI Key

ABDDQTDRAHXHOC-QMMMGPOBSA-N

2.1.4 Canonical SMILES

CNCC1C2=C(CCO1)C=CS2

2.1.5 Isomeric SMILES

CNC[C@H]1C2=C(CCO1)C=CS2

2.2 Other Identifiers

2.2.1 UNII

3K6270MG59

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 1-((7s)-5,7-dihydro-4h-thieno(2,3-c)pyran-7-yl)-n-methylmethanamine

2. Sep-363856

2.3.2 Depositor-Supplied Synonyms

1. Sep-363856

2. Unii-3k6270mg59

3. Sep-856

4. 1310426-33-5

5. 1-[(7s)-5,7-dihydro-4h-thieno[2,3-c]pyran-7-yl]-n-methylmethanamine

6. 3k6270mg59

7. 5h-thieno(2,3-c)pyran-7-methanamine, 4,7-dihydro-n-methyl-, (7s)-

8. (s)-1-(5,7-dihydro-4h-thieno(2,3-c)pyran-7-yl)-n-methylmethanamine

9. Ulotaront [inn]

10. Chembl4650337

11. Schembl14903737

12. Gtpl10454

13. Sep-363856 (parent Molecule)

14. Sep363856

15. Zinc205013646

16. Hy-136109a

17. Example 129 [wo2011069063a2]

18. Cs-0119593

19. 1-((7s)-4,7-dihydro-5h-thieno(2,3-c)pyran-7-yl)-nmethylmethanamine

2.4 Create Date

2015-02-13

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₃NOS
Molecular Weight	183.27 g/mol
XLogP3	0.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	183.07178521 g/mol
Monoisotopic Mass	183.07178521 g/mol
Topological Polar Surface Area	49.5 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	154
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1