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Ecopipam

Ecopipam

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Also known as: 112108-01-7, Sch-39166, Ecopipam [inn], Sch 39166, Sch39166, Chembl298406

Molecular Formula

C₁₉H₂₀ClNO

Molecular Weight

313.8 g/mol

InChI Key

DMJWENQHWZZWDF-PKOBYXMFSA-N

FDA UNII

0X748O646K

Ecopipam has been used in trials studying the treatment of Tourette's Syndrome, Lesch-Nyhan Disease, Pathological Gambling, and Self-injurious Behavior.

1 2D Structure

Ecopipam

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(6aS,13bR)-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol

2.1.2 InChI

InChI=1S/C19H20ClNO/c1-21-9-8-13-10-16(20)18(22)11-15(13)19-14-5-3-2-4-12(14)6-7-17(19)21/h2-5,10-11,17,19,22H,6-9H2,1H3/t17-,19+/m0/s1

2.1.3 InChI Key

DMJWENQHWZZWDF-PKOBYXMFSA-N

2.1.4 Canonical SMILES

CN1CCC2=CC(=C(C=C2C3C1CCC4=CC=CC=C34)O)Cl

2.1.5 Isomeric SMILES

CN1CCC2=CC(=C(C=C2[C@@H]3[C@@H]1CCC4=CC=CC=C34)O)Cl

2.2 Other Identifiers

2.2.1 UNII

0X748O646K

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 6,7,7a,8,9,13b-hexahydro-3-chloro-2-hydroxy-n-methyl-5h-benzo(d)naphtho-(2,1b)azepine

2. Sch 39166

3. Sch-39166

4. Sch39166

2.3.2 Depositor-Supplied Synonyms

1. 112108-01-7

2. Sch-39166

3. Ecopipam [inn]

4. Sch 39166

5. Sch39166

6. Chembl298406

7. 0x748o646k

8. 5h-benzo(d)naphth(2,1-b)azepin-12-ol, 11-chloro-6,6a,7,8,9,13b-hexahydro-7-methyl-, (6as,13br)-

9. Dsstox_cid_23814

10. Dsstox_rid_80075

11. Dsstox_gsid_43814

12. (-)-(6as,13br)-11-chloro-6,6a,7,8,9,13b-hexahydro-7-methyl-5h-benzo(d)naphth(2,1-b)azepin-12-ol

13. (6as,13br)-11-chloro-7-methyl-6,6a,7,8,9,13b-hexahydro-5h-benzo[d]naphtho[2,1-b]azepin-12-ol

14. Cas-112108-01-7

15. Ncgc00092362-01

16. Unii-0x748o646k

17. Ecopipam [who-dd]

18. 6,7,7a,8,9,13b-hexahydro-3-chloro-2-hydroxy-n-methyl-5h-benzo(d)naphtho(2,1b)azepine

19. 5h-benzo(d)naphth(2,1-b)azepin-12-ol, 11-chloro-6,6a,7,8,9,13b-hexahydro-7-methyl-, Trans-(-)-

20. Psyrx-101

21. Gtpl3304

22. Schembl1649794

23. Zinc3897

24. Dtxsid8043814

25. Chebi:93645

26. 11-chloro-7-methyl-5,6a,7,8,9,13b-hexahydro-6h-7-aza-benzo[6,7]cyclohepta[1,2-a]naphthalen-12-ol

27. Tox21_111197

28. Bdbm50004823

29. Tox21_111197_1

30. Db12273

31. (6as,13br)-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol

32. Ncgc00092362-02

33. Hy-14690

34. Cs-0003511

35. Q5333851

36. Brd-k94270326-004-01-0

37. (6as,13br)-11-chloro-7-methyl-5,6a,7,8,9,13b-hexahydro-6h-7-aza-benzo[6,7]cyclohepta[1,2-a]naphthalen-12-ol

38. Trans-(-) 11-chloro-7-methyl-5,6a,7,8,9,13b-hexahydro-6h-7-aza-benzo[6,7]cyclohepta[1,2-a]naphthalen-12-ol

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₂₀ClNO
Molecular Weight	313.8 g/mol
XLogP3	4.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	313.1233420 g/mol
Monoisotopic Mass	313.1233420 g/mol
Topological Polar Surface Area	23.5 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	403
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Antipsychotic Agents

Agents that control agitated psychotic behavior, alleviate acute psychotic states, reduce psychotic symptoms, and exert a quieting effect. They are used in SCHIZOPHRENIA; senile dementia; transient psychosis following surgery; or MYOCARDIAL INFARCTION; etc. These drugs are often referred to as neuroleptics alluding to the tendency to produce neurological side effects, but not all antipsychotics are likely to produce such effects. Many of these drugs may also be effective against nausea, emesis, and pruritus. (See all compounds classified as Antipsychotic Agents.)

Dopamine Antagonists

Drugs that bind to but do not activate DOPAMINE RECEPTORS, thereby blocking the actions of dopamine or exogenous agonists. Many drugs used in the treatment of psychotic disorders (ANTIPSYCHOTIC AGENTS) are dopamine antagonists, although their therapeutic effects may be due to long-term adjustments of the brain rather than to the acute effects of blocking dopamine receptors. Dopamine antagonists have been used for several other clinical purposes including as ANTIEMETICS, in the treatment of Tourette syndrome, and for hiccup. Dopamine receptor blockade is associated with NEUROLEPTIC MALIGNANT SYNDROME. (See all compounds classified as Dopamine Antagonists.)