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CHEMISTRY
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1 Drugs in Development

1 Drugs in Development

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Chemistry

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Also known as: 13098-73-2, 951441-04-6, Sephin-1, C8h9cln4, Sephin 1, (e/z)-icerguastat

Molecular Formula

C₈H₉ClN₄

Molecular Weight

196.64 g/mol

InChI Key

PDWJALXSRRSUHR-LFYBBSHMSA-N

FDA UNII

9M998304JB

1 2D Structure

Sephin1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(E)-(2-chlorophenyl)methylideneamino]guanidine

2.1.2 InChI

InChI=1S/C8H9ClN4/c9-7-4-2-1-3-6(7)5-12-13-8(10)11/h1-5H,(H4,10,11,13)/b12-5+

2.1.3 InChI Key

PDWJALXSRRSUHR-LFYBBSHMSA-N

2.1.4 Canonical SMILES

C1=CC=C(C(=C1)C=NN=C(N)N)Cl

2.1.5 Isomeric SMILES

C1=CC=C(C(=C1)/C=N/N=C(N)N)Cl

2.2 Other Identifiers

2.2.1 UNII

9M998304JB

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Selective Inhibitor Of A Holophosphatase 1

2.3.2 Depositor-Supplied Synonyms

1. 13098-73-2

2. 951441-04-6

3. Sephin-1

4. C8h9cln4

5. Sephin 1

6. (e/z)-icerguastat

7. 2-[(e)-(2-chlorophenyl)methylideneamino]guanidine

8. (e)-2-(2-chlorobenzylidene)hydrazinecarboximidamide

9. Ifb-088

10. Nsc 65390

11. Nsc-65390

12. 9m998304jb

13. Guanidine, ((o-chlorobenzylidene)amino)-

14. 2-(2-chlorobenzylidene)hydrazinecarboximidamide

15. 2-((2-chlorophenyl)methylene)hydrazinecarboximidamide

16. Hydrazinecarboximidamide, 2-((2-chlorophenyl)methylene)-

17. Hydrazinecarboximidamide, 2-[(2-chlorophenyl)methylene]-

18. (2e)-2-((2-chlorophenyl)methylene)hydrazinecarboximidamide

19. Icerguastat

20. Nsc65390

21. Icerguastat [inn]

22. Icerguastat [who-dd]

23. Mls000722793

24. (2e)-2-(2-chlorobenzylidene)hydrazinecarboximidamide

25. Schembl5460773

26. Chembl2365743

27. Schembl15884162

28. Unii-9m998304jb

29. Sephin1, >=95% (hplc)

30. Bnb44104

31. Ex-a5307

32. S6391

33. Zinc31647611

34. Akos001595395

35. Ncgc00421818-01

36. Hy-18956

37. Smr000304789

38. Selective Inhibitor Of A Holophosphatase 1

39. Cs-0014677

2.4 Create Date

2006-10-23

3 Chemical and Physical Properties

Molecular Formula	C₈H₉ClN₄
Molecular Weight	196.64 g/mol
XLogP3	1.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	196.0515740 g/mol
Monoisotopic Mass	196.0515740 g/mol
Topological Polar Surface Area	76.8 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	210
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1