Also known as: Selatogrel [inn], 6dpk7o4pr7, Act-246475, 4-((r)-2-((6-((s)-3-methoxypyrrolidin-1-yl)-2-phenylpyrimidine-4-carbonyl)amino)-3-phosphonopropionyl)piperazine-1-carboxylic acid butyl ester, 1159500-34-1, 1-piperazinecarboxylic acid, 4-((2r)-2-(((6-((3s)-3-methoxy-1-pyrrolidinyl)-2-phenyl-4-pyrimidinyl)carbonyl)amino)-1-oxo-3-phosphonopropyl)-, 1-butyl ester

Molecular Formula

C₂₈H₃₉N₆O₈P

Molecular Weight

618.6 g/mol

InChI Key

FYXHWMQPCJOJCH-GMAHTHKFSA-N

FDA UNII

6DPK7O4PR7

Selatogrel is under investigation in clinical trial NCT03814200 (A Study to Investigate the Effect of Rifampicin on the Uptake and Breakdown of ACT-246475 in Healthy Subjects).

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid

2.1.2 InChI

InChI=1S/C28H39N6O8P/c1-3-4-16-42-28(37)33-14-12-32(13-15-33)27(36)23(19-43(38,39)40)30-26(35)22-17-24(34-11-10-21(18-34)41-2)31-25(29-22)20-8-6-5-7-9-20/h5-9,17,21,23H,3-4,10-16,18-19H2,1-2H3,(H,30,35)(H2,38,39,40)/t21-,23-/m0/s1

2.1.3 InChI Key

FYXHWMQPCJOJCH-GMAHTHKFSA-N

2.1.4 Canonical SMILES

CCCCOC(=O)N1CCN(CC1)C(=O)C(CP(=O)(O)O)NC(=O)C2=CC(=NC(=N2)C3=CC=CC=C3)N4CCC(C4)OC

2.1.5 Isomeric SMILES

CCCCOC(=O)N1CCN(CC1)C(=O)[C@H](CP(=O)(O)O)NC(=O)C2=CC(=NC(=N2)C3=CC=CC=C3)N4CC[C@@H](C4)OC

2.2 Other Identifiers

2.2.1 UNII

6DPK7O4PR7

2.3 Synonyms

2.3.1 MeSH Synonyms

1. ((2r)-3-(4-butoxycarbonylpiperazin-1-yl)-2-((6-((3s)-3-methoxypyrrolidin-1-yl)-2-phenylpyrimidine-4-carbonyl)amino)-3-oxopropyl)phosphonic Acid

2. Act-246475

2.3.2 Depositor-Supplied Synonyms

1. Selatogrel [inn]

2. 6dpk7o4pr7

3. Act-246475

4. 4-((r)-2-((6-((s)-3-methoxypyrrolidin-1-yl)-2-phenylpyrimidine-4-carbonyl)amino)-3-phosphonopropionyl)piperazine-1-carboxylic Acid Butyl Ester

5. 1159500-34-1

6. 1-piperazinecarboxylic Acid, 4-((2r)-2-(((6-((3s)-3-methoxy-1-pyrrolidinyl)-2-phenyl-4-pyrimidinyl)carbonyl)amino)-1-oxo-3-phosphonopropyl)-, 1-butyl Ester

7. Unii-6dpk7o4pr7

8. Schembl2928412

9. Chembl4297589

10. Db15163

11. J3.559.357h

12. ((2r)-3-(4-butoxycarbonylpiperazin-1-yl)-2-((6-((3s)-3-methoxypyrrolidin-1-yl)-2-phenylpyrimidine-4-carbonyl)amino)-3-oxopropyl)phosphonic Acid

13. [(2~{r})-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(3~{s})-3-methoxypyrrolidin-1-yl]-2-phenyl-pyrimidin-4-yl]carbonylamino]-3-oxidanylidene-propyl]phosphonic Acid; [(2r)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(3s)-3-methoxypyrrolidin-1-yl]-2-phenyl-pyrimidin-4-yl]carbonylamino]-3-oxidanylidene-propyl]phosphonic Acid; 4-((r)-2-((6-((s)-3-methoxypyrrolidin-1-yl)-2-phenylpyrimidine-4-carbonyl)amino)-3-phosphonopropionyl)piperazine-1-carboxylic Acid Butyl Ester

14. 7y5

2.4 Create Date

2012-08-20

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₃₉N₆O₈P
Molecular Weight	618.6 g/mol
XLogP3	0.6
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	12
Exact Mass	618.25669922 g/mol
Monoisotopic Mass	618.25669922 g/mol
Topological Polar Surface Area	175 Å²
Heavy Atom Count	43
Formal Charge	0
Complexity	986
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 Drug and Medication Information

4.1 Drug Indication

Treatment of acute myocardial infarction

Selatogrel

Selatogrel

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