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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 79449-96-0, Altanserin tartrate [usan], 9p204che8j, 4(1h)-quinazolinone, 3-(2-(4-(4-fluorobenzoyl)-1-piperidinyl)ethyl)-2,3-dihydro-2-thioxo-, (r-(r*,r*))-2,3-dihydroxybutanedioate, Altanserin tartrate (usan), 3-(2-(4-(p-fluorobenzoyl)piperidino)ethyl)-2-thio-2,4(1h,3h)-quinazolinedione l-(+)-tartrate (1:1)

Molecular Formula

C₂₆H₂₈FN₃O₈S

Molecular Weight

561.6 g/mol

InChI Key

VZGOQPXIRAHJLV-LREBCSMRSA-N

FDA UNII

9P204CHE8J

1 2D Structure

Altanserin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,3R)-2,3-dihydroxybutanedioic acid;3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one

2.1.2 InChI

InChI=1S/C22H22FN3O2S.C4H6O6/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29;5-1(3(7)8)2(6)4(9)10/h1-8,16H,9-14H2,(H,24,29);1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1

2.1.3 InChI Key

VZGOQPXIRAHJLV-LREBCSMRSA-N

2.1.4 Canonical SMILES

C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=S.C(C(C(=O)O)O)(C(=O)O)O

2.1.5 Isomeric SMILES

C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=S.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O

2.2 Other Identifiers

2.2.1 UNII

9P204CHE8J

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Altanserin

2.3.2 Depositor-Supplied Synonyms

1. 79449-96-0

2. Altanserin Tartrate [usan]

3. 9p204che8j

4. 4(1h)-quinazolinone, 3-(2-(4-(4-fluorobenzoyl)-1-piperidinyl)ethyl)-2,3-dihydro-2-thioxo-, (r-(r*,r*))-2,3-dihydroxybutanedioate

5. Altanserin Tartrate (usan)

6. 3-(2-(4-(p-fluorobenzoyl)piperidino)ethyl)-2-thio-2,4(1h,3h)-quinazolinedione L-(+)-tartrate (1:1)

7. R-53,200

8. Unii-9p204che8j

9. R-53200

10. Einecs 279-159-5

11. Schembl124036

12. Dtxsid20229675

13. D02836

14. Q27272848

15. (2r,3r)-2,3-dihydroxybutanedioic Acid;3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-sulfanylidene-1h-quinazolin-4-one

16. 3-(2-(4-(4-fluorobenzoyl)piperidino)ethyl)-2,3-dihydro-2-thioxoquinazolin-4(1h)-one (r-(r*,r*))-tartrate

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₂₈FN₃O₈S
Molecular Weight	561.6 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	8
Exact Mass	561.15811420 g/mol
Monoisotopic Mass	561.15811420 g/mol
Topological Polar Surface Area	200 Å²
Heavy Atom Count	39
Formal Charge	0
Complexity	763
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	2

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Contrast Media

Substances used to allow enhanced visualization of tissues. (See all compounds classified as Contrast Media.)

Serotonin Antagonists

Drugs that bind to but do not activate serotonin receptors, thereby blocking the actions of serotonin or SEROTONIN RECEPTOR AGONISTS. (See all compounds classified as Serotonin Antagonists.)

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