Mitapivat

Synopsis, Chemistry

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Also known as: Ag-348 sulfate hydrate, Mitapivat sulfate [usan], N4jta67v3o, Pyrukynd, Ag-348 hemisulfate sesquihydrate, Mitapivat sulfate (usan)

Molecular Formula

C₄₈H₆₀N₈O₁₃S₃

Molecular Weight

1053.2 g/mol

InChI Key

DMRIPASJCJRBMV-UHFFFAOYSA-N

FDA UNII

N4JTA67V3O

1 2D Structure

Mitapivat

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;sulfuric acid;trihydrate

2.1.2 InChI

InChI=1S/2C24H26N4O3S.H2O4S.3H2O/c2*29-24(28-15-13-27(14-16-28)17-18-6-7-18)20-8-10-21(11-9-20)26-32(30,31)22-5-1-3-19-4-2-12-25-23(19)22;1-5(2,3)4;;;/h2*1-5,8-12,18,26H,6-7,13-17H2;(H2,1,2,3,4);3*1H2

2.1.3 InChI Key

DMRIPASJCJRBMV-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CC1CN2CCN(CC2)C(=O)C3=CC=C(C=C3)NS(=O)(=O)C4=CC=CC5=C4N=CC=C5.C1CC1CN2CCN(CC2)C(=O)C3=CC=C(C=C3)NS(=O)(=O)C4=CC=CC5=C4N=CC=C5.O.O.O.OS(=O)(=O)O

2.2 Other Identifiers

2.2.1 UNII

N4JTA67V3O

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 8-quinolinesulfonamide, N-(4-((4-(cyclopropylmethyl)-1-piperazinyl)carbonyl)phenyl)-

2. Ag-348

3. Mitapivat

4. Mitapivat Hemisulfate Sesquihydrate

5. N-(4-((4-(cyclopropylmethyl)-1-piperazinyl)carbonyl)phenyl)-8-quinolinesulfonamide

6. N-(4-(4-(cyclopropylmethyl)piperazine-1-carbonyl)phenyl)quinoline-8-sulfonamide

7. Pyrukynd

2.3.2 Depositor-Supplied Synonyms

1. Ag-348 Sulfate Hydrate

2. Mitapivat Sulfate [usan]

3. N4jta67v3o

4. Pyrukynd

5. Ag-348 Hemisulfate Sesquihydrate

6. Mitapivat Sulfate (usan)

7. 2151847-10-6

8. 8-quinolinesulfonamide, N-(4-((4-(cyclopropylmethyl)-1-piperazinyl)carbonyl)phenyl)-, Sulfate, Hydrate (2:1:3)

9. N-(4-(4-(cyclopropylmethyl)piperazine-1-carbonyl)phenyl)quinoline-8-sulfonamide Sulfate Hydrate (2:1:3)

10. Unii-n4jta67v3o

11. Chembl4297223

12. Mitapivat Hemisulfate Sesquihydrate

13. D11408

2.4 Create Date

2018-08-12

3 Chemical and Physical Properties

Molecular Formula	C₄₈H₆₀N₈O₁₃S₃
Molecular Weight	1053.2 g/mol
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	19
Rotatable Bond Count	12
Exact Mass	1052.34419752 g/mol
Monoisotopic Mass	1052.34419752 g/mol
Topological Polar Surface Area	268 Å²
Heavy Atom Count	72
Formal Charge	0
Complexity	831
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	6