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2D Structure
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

2D Structure

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 Weight 645.7 g/mol
Molecular Formula C30H35N3O9S2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Exact Mass645.18147205 g/mol
Monoisotopic Mass645.18147205 g/mol
Topological Polar Surface Area220 Ų
Heavy Atom Count44
Formal Charge0
Complexity770
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count3