3D Mol Similar

Ziconotide acetate

CAS No.: 107452-89-1

Molecular Weight：2639.138

Modify Date.: 2023-04-27 04:28

Introduction: Ligand for binding studies of voltage sensitive calcium channels. View more+

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1. Names and Identifiers

1.1 Name: Ziconotide acetate
1.2 Synonyms: CKGKGAKCSRLMYDCCTGSCRSGKC-NH2 (DISULFIDE BRIDGE: 1-16,8-20, AND 15-25) H-CYS-LYS-GLY-LYS-GLY-ALA-LYS-CYS-SER-ARG-LEU-MET-TYR-ASP-CYS-CYS-THR-GLY-SER-CYS-ARG-SER-GLY-LYS-CYS-NH2 H-CYS-LYS-GLY-LYS-GLY-ALA-LYS-CYS-SER-ARG-LEU-MET-TYR-ASP-CYS-CYS-THR-GLY-SER-CYS-ARG-SER-GLY-LYS-CYS-NH2 (DISULFIDE BRIDGE: 1-16, 8-20, AND 15-25) OMEGA-CGTX MVII A OMEGA-CONOTOXIN MVIIA snx111 ω-conotoxin MVIIA

1.3 CAS No.: 107452-89-1

1.4 CID: 16135415

1.5 Molecular Formula: C102H172N36O32S7 (isomer)

1.6 Inchi: InChI=1S/C102H172N36O32S7/c1-50(2)34-63-91(161)127-62(26-33-171-5)90(160)129-64(35-53-22-24-54(143)25-23-53)92(162)130-65(36-78(148)149)93(163)135-72-48-175-173-45-69(80(108)150)133-86(156)58(18-8-12-29-105)121-76(146)39-117-85(155)66(41-139)131-88(158)61(21-15-32-114-102(111)112)126-96(166)70-46-176-177-47-71(97(167)132-68(43-141)95(165)125-60(87(157)128-63)20-14-31-113-101(109)110)134-89(159)59(19-9-13-30-106)123-81(151)51(3)119-74(144)37-115-83(153)56(16-6-10-27-103)120-75(145)38-116-84(154)57(17-7-11-28-104)124-82(152)55(107)44-172-174-49-73(137-98(72)168)99(169)138-79(52(4)142)100(170)118-40-77(147)122-67(42-140)94(164)136-70/h22-25,50-52,55-73,79,139-143H,6-21,26-49,103-107H2,1-5H3,(H2,108,150)(H,115,153)(H,116,154)(H,117,155)(H,118,170)(H,119,144)(H,120,145)(H,121,146)(H,122,147)(H,123,151)(H,124,152)(H,125,165)(H,126,166)(H,127,161)(H,128,157)(H,129,160)(H,130,162)(H,131,158)(H,132,167)(H,133,156)(H,134,159)(H,135,163)(H,136,164)(H,137,168)(H,138,169)(H,148,149)(H4,109,110,113)(H4,111,112,114)/t51-,52+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,79-/m0/s1

1.7 InChkey: BPKIMPVREBSLAJ-QTBYCLKRSA-N

1.8 Canonical Smiles: CC1C(=O)NC(C(=O)NC2CSSCC3C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(CSSCC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)N1)CCCCN)CCCCN)N)C(=O)NC(C(=O)NCC(=O)NC(C(=O)N3)CO)C(C)O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CO)CCCNC(=N)N)CC(C)C)CCSC)CC4=CC=C(C=C4)O)CC(=O)O)C(=O)N)CCCCN)CO)CCCNC(=N)N)CCCCN

1.9 Isomers Smiles: C[C@H]1C(=O)N[C@H](C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N1)CCCCN)CCCCN)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N3)CO)[C@@H](C)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CO)CCCNC(=N)N)CC(C)C)CCSC)CC4=CC=C(C=C4)O)CC(=O)O)C(=O)N)CCCCN)CO)CCCNC(=N)N)CCCCN

2. Properties

2.1 Density: 1.60±0.1 g/cm3(Predicted)

2.1 Refractive index: 1.710

2.1 Precise Quality: 2637.10000

2.1 PSA: 1310.94000

2.1 logP: -1.73800

2.1 Appearance: White powder

2.2 Water Solubility: Slihtly soluble

2.3 Stability: Stable under ordinary conditions of use and storage.

2.4 StorageTemp: −20°C

3. Use and Manufacturing

3.1 GHS Classification: Signal: Danger
GHS Hazard Statements
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal]
H330 (100%): Fatal if inhaled [Danger Acute toxicity, inhalation]
H331 (100%): Toxic if inhaled [Danger Acute toxicity, inhalation]

Precautionary Statement Codes
P260, P261, P264, P270, P271, P280, P284, P301+P310, P302+P352, P304+P340, P310, P311, P312, P320, P321, P322, P330, P361, P363, P403+P233, P405, and P501

3.2 Usage: Ligand for binding studies of voltage sensitive calcium channels.

4. Safety and Handling

4.1 Exposure Standards and Regulations: The Approved Drug Products with Therapeutic Equivalence Evaluations List identifies currently marketed prescription drug products, incl ziconotide, approved on the basis of safety and effectiveness by FDA under sections 505 of the Federal Food, Drug, and Cosmetic Act.

4.2 Packing Group: III

4.2 Hazard Class: 6.1(b)

4.2 DisposalMethods: SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

4.3 RIDADR: 3172

4.3 Formulations/Preparations: Parenteral: Injection, for intrathecal administration via compatible microinfusion device only: 25 ug/mL Prialt, (Elan), 100 ug/mL Prialt, (Elan).

4.4 WGK Germany: 3

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Acute toxicity - Dermal, Category 3

Acute toxicity - Inhalation, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H301 Toxic if swallowed H311 Toxic in contact with skin H330 Fatal if inhaled
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. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026 P321 Specific treatment (see ... on this label). P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P312 Call a POISON CENTER/doctor/\u2026if you feel unwell. P361+P364 Take off immediately all contaminated clothing and wash it before reuse. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P311 Call a POISON CENTER/doctor/\u2026
Storage	P405 Store locked up. P403+P233 Store in a well-ventilated place. Keep container tightly closed.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

View all

6. NMR Spectrum

Predict 1H proton NMR

7. Computational chemical data

Molecular Weight: 2639.138g/mol
Molecular Formula: C₁₀₂H₁₇₂N₃₆O₃₂S₇
Compound Is Canonicalized: True
XLogP3-AA: -14
Exact Mass: 2638.1016905
Monoisotopic Mass: 2637.0983357
Complexity: 5480
Rotatable Bond Count: 40
Hydrogen Bond Donor Count: 42
Hydrogen Bond Acceptor Count: 46
Topological Polar Surface Area: 1310
Heavy Atom Count: 177
Defined Atom Stereocenter Count: 22
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcfB//gBwAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgQQCAAADTzl2AazDoLAAgioAiHSOAACAACgIBAJiIGOCIiKdj6imTOUcAAm9hOYmAe/yaCOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==