omega-Conotoxin

ID: ALA4594214

Cas Number: 1283221-32-8

PubChem CID: 16135415

Product Number: rp174690, Order Now?

Max Phase: Approved

First Approval: 2004

Molecular Formula: C102H172N36O32S7

Molecular Weight: 2639.19

Molecule Type: Protein

Names and Identifiers

Synonyms: .omega.-conotoxin m viia | Ziconotide | SNX-111 | Ziconotide|SNX-111|omega-conotoxin MVIIA|omega-Conotoxin M VIIA|107452-89-1|Prialt|omega-Conopeptide MVIIA (Conus)|DRG-0250|UNII-7I64C51O16|HSDB 7609|150770-63-1|DTXSID60883174|MFCD00145036|omega-Conotoxin M VIIA (reduced), cyclic (1-16),(8-20),(15-25)-tris(disulfide)|7I64C51O16|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-Cy|omega-Conotoxin mviia, conus magus|Ziconotide [USAN:INN]|ziconotidum|Show More⌵

Canonical SMILES:  CSCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC3=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O

Standard 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

Standard InChI Key:  BPKIMPVREBSLAJ-QTBYCLKRSA-N

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M  END

Alternative Forms

1. Parent:

   

   ALA4594214

   Ω-conotoxin MVIIA

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: Yes

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 2639.19

Molecular Weight (Monoisotopic): 2637.0983

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Teodori E, Baldi E, Dei S, Gualtieri F, Romanelli MN, Scapecchi S, Bellucci C, Ghelardini C, Matucci R..  (2004)  Design, synthesis, and preliminary pharmacological evaluation of 4-aminopiperidine derivatives as N-type calcium channel blockers active on pain and neuropathic pain.,  47  (24): [PMID:15537361] [10.1021/jm049923l]

2. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, 

3. WHO Anatomical Therapeutic Chemical Classification, 

4. Unpublished dataset, 

5. Chartier M,Desgagné M,Sousbie M,Côté J,Longpré JM,Marsault E,Sarret P.  (2021)  Design, Structural Optimization, and Characterization of the First Selective Macrocyclic Neurotensin Receptor Type 2 Non-opioid Analgesic.,  64  (4.0): [PMID:33538583] [10.1021/acs.jmedchem.0c01726]

Source

Source(4):

• Scientific Literature
• Clinical Candidates
• USP Dictionary of USAN and International Drug Names
• WHO Anatomical Therapeutic Chemical Classification