Vindesine sulfate

Iupac Name：methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-carbamoyl-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;sulfuric acid

CAS No.: 59917-39-4

Molecular Weight：852.00458

Modify Date.: 2022-11-22 21:48

Introduction:

Amorphous Solid

Vindesine sulfate is an alkaloid sulfate salt. It has a role as an antineoplastic agent. It derives from a vindesine.|Vinblastine derivative with antineoplastic activity against CANCER. Major side effects are myelosuppression and neurotoxicity. Vindesine is used extensively in chemotherapy protocols (ANTINEOPLASTIC COMBINED CHEMOTHERAPY PROTOCOLS).

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1. Names and Identifiers

: 1.1 Name; Vindesine sulfate; 1.2 Synonyms; 2H-3,7-Methanoazacycloundecino[5,4-b]indole-9-carboxylic acid, 9-[(2Β,3Β,4Β,5α,12Β,19α)-3-(aminocarbonyl)-6,7-didehydro-3,4-dihydroxy-16-methoxy-1-methylaspidospermidin-15-yl]-5-et hyl-1,4,5,6,7,8,9,10-octahydro-5-hydroxy-, methyl ester, (5S,7S,9S)-, sulfate (1:1) (salt) 2H-3,7-methanoazacycloundecino[5,4-b]indole-9-carboxylic acid, 9-[(2Β,3Β,4Β,5α,12Β,19α)-3-(aminocarbonyl)-6,7-didehydro-3,4-dihydroxy-16-methoxy-1-methylaspidospermidin-15-yl]-5-ethyl-1,4,5,6,7,8,9,10-octahydro-5-hydroxy-, methyl ester, (5S,7S,9S)-, sulfate (1:1) (salt) Desacetylvinblastine amide sulfate salt Elsedine Fildesi LY-099094 Methyl (13S,15S,17S)-13-[(2Β,3Β,4Β,5α,12Β,19α)-3-carbamoyl-3,4-dihydroxy-16-methoxy-1-methyl-6,7-didehydroaspidospermidin-15-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.0.0]nonadeca-4(12),5,7,9-tetraene-13-carboxylate sulfate (1:1) Methyl (1S,13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-carbaMoyl-12-ethyl-10,11-dihydroxy-5-Methoxy-8-Methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2(7),3,5,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.0^{4,12}. methyl (5S,7S,9S)-9-[(2Β,3Β,4Β,5α,12Β,19α)-3-carbamoyl-3,4-dihydroxy-16-methoxy-1-methyl-6,7-didehydroaspidospermidin-15-yl]-5-ethyl-5-hydroxy-1,4,5,6,7,8,9,10-octahydro-2H-3,7-methanoazacycloundecino[5,4-b]indole-9-carboxylate sulfate (1:1) Vincaleukoblastine, 3-(aminocarbonyl)-O4-deacetyl-3-de(methoxycarbonyl)-, sulfate (1:1) (salt) VINCRISITINESULFATE VINDESINE SULFATE SALT Vindesine sulphate; View all

1.3 CAS No.: 59917-39-4

1.4 CID: 43116

1.5 EINECS(EC#): 261-984-7

1.6 Molecular Formula: C43H57N5O11S (isomer)

1.7 Inchi: InChI=1S/C43H55N5O7.H2O4S/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50;1-5(2,3)4/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50);(H2,1,2,3,4)/t25-,34+,35-,36-,39+,40-,41-,42+,43+;/m1./s1

1.8 InChIkey: COFJBSXICYYSKG-FJFFLIEUSA-N

1.9 Canonical Smiles: CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)N)O)O)CC)OC)C(=O)OC)O.OS(=O)(=O)O

1.10 Isomers Smiles: CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)N)O)O)CC)OC)C(=O)OC)O.OS(=O)(=O)O

2. Properties

2.1 Density: 1.41

2.1 Melting point: >250oC

2.1 Precise Quality: 851.37800

2.1 PSA: 247.80000

2.1 logP: 3.80150

2.1 Solubility: deionized water: ≥50mg/mL

2.2 Appearance: off-white to light yellow

2.3 Storage: 2-8°C

2.4 Chemical Properties: Amorphous Solid

2.5 Color/Form: off-white to light yellow

2.6 Water Solubility: deionized water: ≥50mg/mL

2.7 StorageTemp: 2-8°C

3. Use and Manufacturing

3.1 Usage: anticancer

4. Safety and Handling

4.1 Hazard Codes: Xn

4.1 Risk Statements: R40

4.1 Safety Statements: 26-36

4.1 Packing Group: II

4.1 Hazard Class: 6.1(a)

4.1 RIDADR: 1544

4.1 WGK Germany: 3

4.1 RTECS: YY8090000

4.1 Safety

Poison by subcutaneous, intravenous, and intraperitoneal routes. Experimental reproductive effects. Human mutation data reported. When heated to decomposition it emits toxic fumes of SO_x and NO_x.

Hazard codes: Xn Harmful
Risk statements: 40 Limited evidence of a carcinogenic effect.
Safety statements: 26 In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
36 Wear suitable protective clothing.

4.2 Specification: Vindesine sulfate (59917-39-4) should be stored at 2-8 ℃. As an anticancer drug, the major side effects of it are myelosuppression and neurotoxicity.

4.3 Toxicity: LD50 in mice, rats (mg/kg): 6.3 ± 0.6, 2.0 ± 0.2 i.v. (Todd); in mice: 8.8 ± 2.5 i.p. (Owellen, Biochem. Pharmacol.)

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 2

Serious eye damage, Category 1

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H300 Fatal if swallowed H318 Causes serious eye damage H361 Suspected of damaging fertility or the unborn child
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection. P201 Obtain special instructions before use. P202 Do not handle until all safety precautions have been read and understood.
Response	P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026 P321 Specific treatment (see ... on this label). P330 Rinse mouth. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P310 Immediately call a POISON CENTER/doctor/\u2026 P308+P313 IF exposed or concerned: Get medical advice/ attention.
Storage	P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. Other Information

6.0 Chemical Properties: Amorphous Solid

6.1 Uses: anticancer

6.2 Uses: Synthetic derivative of the dimeric Catharanthus alkaloid vinblastine. Antineoplastic

6.3 Uses: Vindesine Sulfate Salt is a synthetic derivative of the dimeric Catharanthus alkaloid vinblastine. Antineoplastic.

6.4 Brand name: Eldisine (Lilly).

6.5 Mesh: Agents obtained from higher plants that have demonstrable cytostatic or antineoplastic activity. (See all compounds classified as Antineoplastic Agents, Phytogenic.)|Agents that interact with TUBULIN to inhibit or promote polymerization of MICROTUBULES. (See all compounds classified as Tubulin Modulators.)

6.6 Mesh Entry Terms: Compound 112531

7. Computational chemical data

Molecular Weight: 852.00458g/mol
Molecular Formula: C₄₃H₅₇N₅O₁₁S
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 851.37752882
Monoisotopic Mass: 851.37752882
Complexity: 1650
Rotatable Bond Count: 7
Hydrogen Bond Donor Count: 7
Hydrogen Bond Acceptor Count: 14
Topological Polar Surface Area: 248
Heavy Atom Count: 60
Defined Atom Stereocenter Count: 9
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 2
CACTVS Substructure Key Fingerprint: AAADcfB/vABAAAAAAAAAAAAAAAAAAWLFgAA8YMECAAAAAFiB9AAAHgAQCAAAD3zhngYyzvPJloCoAyXyXDKCiCAhIiAImSF+bJgPNv7E9ZuEcChm8BnZ6Af62fOfqAACAgAKAABQgAYECBSgAAAAAAAAAA==

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Vindesine sulfate