Risuteganib

Synopsis, Chemistry

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Also known as: Risuteganib, Alg-1001, Risuteganib [usan], 1307293-62-4, Alg1001, 123dna66ia

Molecular Formula

C₂₂H₃₉N₉O₁₁S

Molecular Weight

637.7 g/mol

InChI Key

MYZAXBZLEILEBR-RVFOSREFSA-N

FDA UNII

123DNA66IA

Risuteganib is under investigation in clinical trial NCT02348918 (Phase 2 Randomized Clinical Trial of Luminate as Compared to Avastin in the Treatment of Diabetic Macular Edema).

1 2D Structure

Risuteganib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-1-[(2S,3R)-2-[[(2R)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-sulfopropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid

2.1.2 InChI

InChI=1S/C22H39N9O11S/c1-11(32)17(20(37)31-7-3-5-14(31)21(38)39)30-19(36)13(10-43(40,41)42)29-16(34)9-27-18(35)12(28-15(33)8-23)4-2-6-26-22(24)25/h11-14,17,32H,2-10,23H2,1H3,(H,27,35)(H,28,33)(H,29,34)(H,30,36)(H,38,39)(H4,24,25,26)(H,40,41,42)/t11-,12+,13+,14+,17+/m1/s1

2.1.3 InChI Key

MYZAXBZLEILEBR-RVFOSREFSA-N

2.1.4 Canonical SMILES

CC(C(C(=O)N1CCCC1C(=O)O)NC(=O)C(CS(=O)(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)CN)O

2.1.5 Isomeric SMILES

C[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@H](CS(=O)(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CN)O

2.2 Other Identifiers

2.2.1 UNII

123DNA66IA

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Alg-1001

2. Risuteganib

2.3.2 Depositor-Supplied Synonyms

1. Risuteganib

2. Alg-1001

3. Risuteganib [usan]

4. 1307293-62-4

5. Alg1001

6. 123dna66ia

7. Gly-arg-gly-cya-thr-pro

8. Risuteganib (usan)

9. Glycyl-l-arginylglycyl-3-sulfo-l-alanyl-l-threonyl-l-proline

10. L-proline, Glycyl-l-arginylglycyl-3-sulfo-l-alanyl-l-threonyl-

11. (2s)-1-[(2s,3r)-2-[[(2r)-2-[[2-[[(2s)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-sulfopropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic Acid

12. Risuteganib [inn]

13. Unii-123dna66ia

14. Alg-1001 Hexapeptide

15. Chembl4297529

16. Schembl19410626

17. Hy-p1930

18. Db14911

19. Cs-0019633

20. D11436

2.4 Create Date

2017-10-07

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₃₉N₉O₁₁S
Molecular Weight	637.7 g/mol
XLogP3	-8.1
Hydrogen Bond Donor Count	10
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	17
Exact Mass	637.24897427 g/mol
Monoisotopic Mass	637.24897427 g/mol
Topological Polar Surface Area	347 Å²
Heavy Atom Count	43
Formal Charge	0
Complexity	1170
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1