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Ta 3090

Ta 3090

Synopsis, Chemistry

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Also known as: Clentiazem maleate [usan], Ta-3090, 96128-92-6, Yn4f0n5qe0, (+)-(2s,3s)-8-chloro-5-(2-(dimethylamino)ethyl)-2,3-dihydro-3-hydroxy-2-(p-methoxyphenyl)-1,5-benzothiazepin-4(5h)-one acetate (ester), maleate (1:1), 1,5-benzothiazepin-4(5h)-one, 3-(acetyloxy)-8-chloro-5-(2-(dimethylamino)ethyl)-2,3-dihydro-2-(4-methoxyphenyl)-, (2s-cis)-, (z)-2-butenedioate (1:1)

Molecular Formula

C₂₆H₂₉ClN₂O₈S

Molecular Weight

565.0 g/mol

InChI Key

FTUXVMVEKYLKGE-WECFPGDBSA-N

FDA UNII

YN4F0N5QE0

1 2D Structure

Ta 3090

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(Z)-but-2-enedioic acid;[(2S,3S)-8-chloro-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate

2.1.2 InChI

InChI=1S/C22H25ClN2O4S.C4H4O4/c1-14(26)29-20-21(15-5-8-17(28-4)9-6-15)30-19-13-16(23)7-10-18(19)25(22(20)27)12-11-24(2)3;5-3(6)1-2-4(7)8/h5-10,13,20-21H,11-12H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t20-,21+;/m1./s1

2.1.3 InChI Key

FTUXVMVEKYLKGE-WECFPGDBSA-N

2.1.4 Canonical SMILES

CC(=O)OC1C(SC2=C(C=CC(=C2)Cl)N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC.C(=CC(=O)O)C(=O)O

2.1.5 Isomeric SMILES

CC(=O)O[C@@H]1[C@@H](SC2=C(C=CC(=C2)Cl)N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC.C(=C\C(=O)O)\C(=O)O

2.2 Other Identifiers

2.2.1 UNII

YN4F0N5QE0

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 3-acetoxy-8-chloro-5-(2-(dimethylamino)ethyl)-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4-(5h)-one Maleate

2. 8-chlorodiltiazem

3. Clentiazem

4. Ta 3090

5. Ta-3090

2.3.2 Depositor-Supplied Synonyms

1. Clentiazem Maleate [usan]

2. Ta-3090

3. 96128-92-6

4. Yn4f0n5qe0

5. (+)-(2s,3s)-8-chloro-5-(2-(dimethylamino)ethyl)-2,3-dihydro-3-hydroxy-2-(p-methoxyphenyl)-1,5-benzothiazepin-4(5h)-one Acetate (ester), Maleate (1:1)

6. 1,5-benzothiazepin-4(5h)-one, 3-(acetyloxy)-8-chloro-5-(2-(dimethylamino)ethyl)-2,3-dihydro-2-(4-methoxyphenyl)-, (2s-cis)-, (z)-2-butenedioate (1:1)

7. (s,s)-clentiazem Maleate

8. (z)-but-2-enedioic Acid;[(2s,3s)-8-chloro-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] Acetate

9. Unii-yn4f0n5qe0

10. Ta 3090

11. Logna

12. Schembl387182

13. Clentiazem Maleate [mi]

14. Chembl3989612

15. Clentiazem Maleate (jan/usan)

16. Clentiazem Maleate [jan]

17. Clentiazem Maleate [who-dd]

18. 1,5-benzothiazepin-4(5h)-one, 2,3-dihydro-3-(acetyloxy)-8-chloro-5-(2-(dimethylamino)ethyl)-2-(4-methoxyphenyl)-, (2s-cis)-, (z)-2-butenedioate (1:1)

19. 1,5-benzothiazepin-4(5h)-one, 3-(acetyloxy)-8-chloro-5-(2-(dimethylamino)ethyl)-2,3-dihydro-2-(4-methoxyphenyl)-, (2s,3s)-, (2z)-2-butenedioate (1:1)

20. D03536

21. Q27294596

2.4 Create Date

2006-04-28

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₂₉ClN₂O₈S
Molecular Weight	565.0 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	9
Exact Mass	564.1333148 g/mol
Monoisotopic Mass	564.1333148 g/mol
Topological Polar Surface Area	159 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	719
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Platelet Aggregation Inhibitors

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. (See all compounds classified as Platelet Aggregation Inhibitors.)

Antihypertensive Agents

Drugs used in the treatment of acute or chronic vascular HYPERTENSION regardless of pharmacological mechanism. Among the antihypertensive agents are DIURETICS; (especially DIURETICS, THIAZIDE); ADRENERGIC BETA-ANTAGONISTS; ADRENERGIC ALPHA-ANTAGONISTS; ANGIOTENSIN-CONVERTING ENZYME INHIBITORS; CALCIUM CHANNEL BLOCKERS; GANGLIONIC BLOCKERS; and VASODILATOR AGENTS. (See all compounds classified as Antihypertensive Agents.)

Calcium Channel Blockers

A class of drugs that act by selective inhibition of calcium influx through cellular membranes. (See all compounds classified as Calcium Channel Blockers.)