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Also known as: Gc-4419 dipropionate, Bis-propionato(gc4419), Fw5t90vm32, Gc4711, Gc-4711, Rucosopasem manganese

Molecular Formula

C₂₇H₄₅MnN₅O₄

Molecular Weight

558.6 g/mol

InChI Key

AVSNGWGGPXFPQX-NDOCQCNASA-L

FDA UNII

FW5T90VM32

Rucosopasem Manganese is a mimetic of the enzyme superoxide dismutase (SOD) that may potentially be used to increase the anti-cancer efficacy of stereotactic body radiation therapy (SBRT). Upon administration, rucosopasem manganese may mimic native SODs and catalyze the formation of molecular oxygen and hydrogen peroxide from the burst of superoxide anion present in the irradiated tissues upon radiation. As hydrogen peroxide is less toxic than superoxide to normal tissues, but more toxic to cancer cells, this may increase the anti-cancer efficacy of SBRT and decrease its damage to normal tissues.

1 2D Structure

GC4711

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

manganese(2+);(4S,9S,14S,19S)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;propanoate

2.1.2 InChI

InChI=1S/C21H35N5.2C3H6O2.Mn/c1-3-10-20-18(8-1)22-12-13-23-19-9-2-4-11-21(19)25-15-17-7-5-6-16(26-17)14-24-20;2*1-2-3(4)5;/h5-7,18-25H,1-4,8-15H2;2*2H2,1H3,(H,4,5);/q;;;+2/p-2/t18-,19-,20-,21-;;;/m0.../s1

2.1.3 InChI Key

AVSNGWGGPXFPQX-NDOCQCNASA-L

2.1.4 Canonical SMILES

CCC(=O)[O-].CCC(=O)[O-].C1CCC2C(C1)NCCNC3CCCCC3NCC4=CC=CC(=N4)CN2.[Mn+2]

2.1.5 Isomeric SMILES

CCC(=O)[O-].CCC(=O)[O-].C1CC[C@H]2[C@H](C1)NCCN[C@H]3CCCC[C@@H]3NCC4=CC=CC(=N4)CN2.[Mn+2]

2.2 Other Identifiers

2.2.1 UNII

FW5T90VM32

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Gc-4419 Dipropionate

2. Bis-propionato(gc4419)

3. Fw5t90vm32

4. Gc4711

5. Gc-4711

6. Rucosopasem Manganese

7. Manganese(ii), Bis-propionato((4as,13as,17as,21as)-1,2,3,4,4a,5,6,12,13,13a,14,15,16,17,17a,18,19,20,21,21a-eicosahydro-11,7-nitrilo-7h-dibenzo(b,h)(1,4,7,10)tetraaza-cycloheptadecine-kn5,kn13,kn18,kn21,kn22)-,

8. 2081067-45-8

9. Unii-fw5t90vm32

10. Rucosopasem Manganese [inn]

11. 2248030-85-3

12. Manganese, ((4as,13as,17as,21as)-1,2,3,4,4a,5,6,12,13,13a,14,15,16,17,17a,18,19,20,21,21a-eicosahydro-11,7-nitrilo-7h-dibenzo(b,h)(1,4,7,10)tetraazacycloheptadecine-.kappa.n5,.kappa.n13,.kappa.n18,.kappa.n21,.kappa.n22)bis(propanoato-.kappa.o)-, (pb-7-11-2344'3')

2.4 Create Date

2017-10-17

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₄₅MnN₅O₄
Molecular Weight	558.6 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	0
Exact Mass	558.285198 g/mol
Monoisotopic Mass	558.285198 g/mol
Topological Polar Surface Area	141 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	416
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	4