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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: Pro-diazepam, 65617-86-9, Avizafonum [inn-latin], Avizafona [inn-spanish], Ro 03-7355/000, Chebi:2940

Molecular Formula

C₂₂H₂₇ClN₄O₃

Molecular Weight

430.9 g/mol

InChI Key

LTKOVYBBGBGKTA-SFHVURJKSA-N

FDA UNII

65NK71K78P

1 2D Structure

Avizafone

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2,6-diamino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)-2-oxoethyl]hexanamide

2.1.2 InChI

InChI=1S/C22H27ClN4O3/c1-27(20(28)14-26-22(30)18(25)9-5-6-12-24)19-11-10-16(23)13-17(19)21(29)15-7-3-2-4-8-15/h2-4,7-8,10-11,13,18H,5-6,9,12,14,24-25H2,1H3,(H,26,30)/t18-/m0/s1

2.1.3 InChI Key

LTKOVYBBGBGKTA-SFHVURJKSA-N

2.1.4 Canonical SMILES

CN(C1=C(C=C(C=C1)Cl)C(=O)C2=CC=CC=C2)C(=O)CNC(=O)C(CCCCN)N

2.1.5 Isomeric SMILES

CN(C1=C(C=C(C=C1)Cl)C(=O)C2=CC=CC=C2)C(=O)CNC(=O)[C@H](CCCCN)N

2.2 Other Identifiers

2.2.1 UNII

65NK71K78P

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2-benzoyl-4-chloromethyl-n-lysyl-glycinanilide

2. 2-benzoyl-4-chloromethyl-n-lysylglycin Anilide

3. Pro-diazepam

4. Ro 3-7355-002

2.3.2 Depositor-Supplied Synonyms

1. Pro-diazepam

2. 65617-86-9

3. Avizafonum [inn-latin]

4. Avizafona [inn-spanish]

5. Ro 03-7355/000

6. Chebi:2940

7. 65nk71k78p

8. Ro-037355000

9. 2'-benzoyl-4'-chloro-2-((s)-2,6-diaminohexanamido)-n-methylacetanilide

10. Avizafonum

11. Avizafona

12. (s)-2,6-diamino-n-(2-((2-benzoyl-4-chlorophenyl)(methyl)amino)-2-oxoethyl)hexanamide

13. Avizafone [inn:ban]

14. Unii-65nk71k78p

15. Avizafone [inn]

16. Avizafone [mart.]

17. Avizafone [who-dd]

18. (2s)-2,6-diamino-n-[2-(2-benzoyl-4-chloro-n-methylanilino)-2-oxoethyl]hexanamide

19. Schembl34243

20. Chembl2103985

21. Dtxsid90215868

22. Zinc1532335

23. (2s)-2,6-diamino-n-[2-(2-benzoyl-4-chloro-n-methyl-anilino)-2-oxo-ethyl]hexanamide

24. Ro-03-7355/000

25. Q4829057

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₇ClN₄O₃
Molecular Weight	430.9 g/mol
XLogP3	1.9
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	10
Exact Mass	430.1771684 g/mol
Monoisotopic Mass	430.1771684 g/mol
Topological Polar Surface Area	119 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	583
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	1