Netarsudil Mesylate

Synopsis, Chemistry

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Also known as: 1422144-42-0, Ar-13324 mesylate, Netarsudil dimesylate, Ar-13324 (mesylate), Netarsudil mesilate, Netarsudil mesylate [usan]

Molecular Formula

C₃₀H₃₅N₃O₉S₂

Molecular Weight

645.7 g/mol

InChI Key

QQDRLKRHJOAQDC-FBHGDYMESA-N

FDA UNII

VL756B1K0U

1 2D Structure

Netarsudil Mesylate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate;methanesulfonic acid

2.1.2 InChI

InChI=1S/C28H27N3O3.2CH4O3S/c1-18-3-10-25(19(2)13-18)28(33)34-17-20-4-6-21(7-5-20)26(15-29)27(32)31-24-9-8-23-16-30-12-11-22(23)14-24;2*1-5(2,3)4/h3-14,16,26H,15,17,29H2,1-2H3,(H,31,32);2*1H3,(H,2,3,4)/t26-;;/m1../s1

2.1.3 InChI Key

QQDRLKRHJOAQDC-FBHGDYMESA-N

2.1.4 Canonical SMILES

CC1=CC(=C(C=C1)C(=O)OCC2=CC=C(C=C2)C(CN)C(=O)NC3=CC4=C(C=C3)C=NC=C4)C.CS(=O)(=O)O.CS(=O)(=O)O

2.1.5 Isomeric SMILES

CC1=CC(=C(C=C1)C(=O)OCC2=CC=C(C=C2)[C@@H](CN)C(=O)NC3=CC4=C(C=C3)C=NC=C4)C.CS(=O)(=O)O.CS(=O)(=O)O

2.2 Other Identifiers

2.2.1 UNII

VL756B1K0U

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Ar-13324

2. Netarsudil

2.3.2 Depositor-Supplied Synonyms

1. 1422144-42-0

2. Ar-13324 Mesylate

3. Netarsudil Dimesylate

4. Ar-13324 (mesylate)

5. Netarsudil Mesilate

6. Netarsudil Mesylate [usan]

7. Ar-13324

8. Vl756b1k0u

9. Netarsudil Mesylate (usan)

10. (4-((1s)-1-(aminomethyl)-2-(isoquinolin-6-ylamino)-2-oxoethyl)phenyl)methyl 2,4-dimethylbenzoate, Dimethanesulfonate

11. [4-[(2s)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate;methanesulfonic Acid

12. Benzoic Acid, 2,4-dimethyl-, (4-((1s)-1-(aminomethyl)-2-(6-isoquinolinylamino)-2-oxoethyl)phenyl)methyl Ester, Methanesulfonate (1:2)

13. (s)-4-(3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl)benzyl 2,4-dimethylbenzoate Dimethanesulfonate

14. Unii-vl756b1k0u

15. Rhopressa (tn)

16. Netarsudil(mesylate)

17. Chembl4594251

18. Schembl16037872

19. Dtxsid301027773

20. Netarsudil Dimesylate [mi]

21. Bcp24703

22. Ex-a2451

23. Xgc14442

24. Hy-12798a

25. Netarsudil Mesilate [who-dd]

26. Cs-4515

27. Netarsudil Mesylate [orange Book]

28. Ac-31225

29. Ar-13324 Mesylate; Netarsudil Mesylate

30. Netarsudil Dimesylate [orange Book]

31. C72658

32. D11031

33. Rocklatan Component Netarsudil Dimesylate

34. Netarsudil Dimesylate Component Of Rocklatan

35. Q27291880

2.4 Create Date

2015-02-13

3 Chemical and Physical Properties

Molecular Formula	C₃₀H₃₅N₃O₉S₂
Molecular Weight	645.7 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	8
Exact Mass	645.18147205 g/mol
Monoisotopic Mass	645.18147205 g/mol
Topological Polar Surface Area	220 Å²
Heavy Atom Count	44
Formal Charge	0
Complexity	770
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3