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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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CHEMISTRY
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2 Drugs in Development

2 Drugs in Development

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Also known as: Ml355, 1532593-30-8, Ml355 free base, Ml-355, Vlx-1005, Jku4xcc48y

Molecular Formula

C₂₁H₁₉N₃O₄S₂

Molecular Weight

441.5 g/mol

InChI Key

OWHBVKBNNRYMIN-UHFFFAOYSA-N

FDA UNII

JKU4XCC48Y

1 2D Structure

VLX-1005

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(1,3-benzothiazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide

2.1.2 InChI

InChI=1S/C21H19N3O4S2/c1-28-18-7-4-5-14(20(18)25)13-22-15-9-11-16(12-10-15)30(26,27)24-21-23-17-6-2-3-8-19(17)29-21/h2-12,22,25H,13H2,1H3,(H,23,24)

2.1.3 InChI Key

OWHBVKBNNRYMIN-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=CC=CC(=C1O)CNC2=CC=C(C=C2)S(=O)(=O)NC3=NC4=CC=CC=C4S3

2.2 Other Identifiers

2.2.1 UNII

JKU4XCC48Y

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Ml355

2. N-(1,3-benzothiazol-2-yl)-4-((2-hydroxy-3-methoxyphenyl)methylamino)benzenesulfonamide

2.3.2 Depositor-Supplied Synonyms

1. Ml355

2. 1532593-30-8

3. Ml355 Free Base

4. Ml-355

5. Vlx-1005

6. Jku4xcc48y

7. Chembl3113165

8. N-(benzo[d]thiazol-2-yl)-4-((2-hydroxy-3-methoxybenzyl)amino)benzenesulfonamide

9. Benzenesulfonamide, N-2-benzothiazolyl-4-(((2-hydroxy-3-methoxyphenyl)methyl)amino)-

10. N-2-benzothiazolyl-4-(((2-hydroxy-3-methoxyphenyl)methyl)amino)benzenesulfonamide

11. N-2-benzothiazolyl-4-[[(2-hydroxy-3-methoxyphenyl)methyl]amino]-benzenesulfonamide

12. Ncgc00263773-03

13. N-2-benzothiazolyl-4-[[(2-hydroxy-3-methoxyphenyl)methyl]amino]benzenesulfonamide

14. Unii-jku4xcc48y

15. Gtpl8752

16. Schembl16646023

17. Bcp28954

18. Ex-a1987

19. Bdbm50447175

20. Ml 355

21. S6557

22. Ml 355;ml-355

23. Zinc103266485

24. Cs-3351

25. Ncgc00263773-01

26. Ncgc00263773-18

27. Ac-36858

28. Bs-15552

29. Hy-12341

30. B8014

31. A908037

32. Q27087172

33. N-(2-benzothiazolyl)-4-(2-hydroxy-3-methoxybenzylamino)benzenesulfonamide

34. N-(benzo[d]thiazol-2-yl)-4-(2-hydroxy-3-methoxybenzylamino)benzenesulfonamide

35. Ml-355; Ml-355;n-(benzo[d]thiazol-2-yl)-4-((2-hydroxy-3-methoxybenzyl)amino)benzenesulfonamide

2.4 Create Date

2013-02-22

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₁₉N₃O₄S₂
Molecular Weight	441.5 g/mol
XLogP3	4.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Exact Mass	441.08169844 g/mol
Monoisotopic Mass	441.08169844 g/mol
Topological Polar Surface Area	137 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	651
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	1