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Zilucoplan

CAT: 0804-HY-P3502-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-P3502-01Size:1 mg
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Description
Zilucoplan (RA101495), a 15-amino acid macrocyclic peptide, is a potent complement component 5 (C5) inhibitor. Zilucoplan can be used in research of immune-mediated necrotising myopathy (IMNM) [1][2].
CAS Number
1841136-73-9
Product Name Alternative
RA101495; RA3193
UNSPSC
12352209
Target
Complement System
Type
Peptides
Related Pathways
Immunology/Inflammation
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/zilucoplan.html
Purity
99.71
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
CCCCCCCCCCCCCCCC(N[C@H](C(O)=O)CCC(NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(NCCCC[C@H](NC([C@@H](NC([C@@H]1CCCN1C([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](N(C([C@@H]2CC(NCCCC[C@H](NC(C)=O)C(N[C@@H](C(C)C)C(N[C@@H](CCC(O)=O)C(N[C@@H](CCCNC(N)=N)C(N[C@@H](CC3=CC=CC=C3)C(N2)=O)=O)=O)=O)=O)=O)=O)C)CC(O)=O)=O)C(C)(C)C)=O)CC4=CC=C(O)C=C4)=O)CC5=CNC6=C5C=CC=N6)=O)CCC(O)=O)=O)CC7=CC=C(O)C=C7)=O)=O)C8CCCCC8)=O)C(O)=O)=O)=O)=O
Molecular Formula
C172H278N24O55
Molecular Weight
3562.18
References & Citations
[1]Julien S, et, al. Prevention of Anti-HMGCR Immune-Mediated Necrotising Myopathy by C5 Complement Inhibition in a Humanised Mouse Model. Biomedicines. 2022 Aug 20;10 (8) :2036.|[2]Gorman DM, et, al. Chemical synthesis and characterisation of the complement C5 inhibitory peptide zilucoplan. Amino Acids. 2021 Jan;53 (1) :143-147.
Shipping Conditions
Blue Ice
Storage Conditions
-80°C, 2 years; -20°C, 1 year (Powder, sealed storage, away from moisture)
Scientific Category
Peptides
Clinical Information
Launched

Chemical Information

Zilucoplan

Zilucoplan is a 15 amino-acid, synthetic macrocyclic peptide with formula C172H278N24O55. Its sodium salt is used for the treatment of generalised myasthenia gravis (a disease that leads to muscle weakness and tiredness) in adults whose immune system produces antibodies against acetylcholine receptors. It has a role as a complement component 5 inhibitor and an immunosuppressive agent. It is a homodetic cyclic peptide, a polyether and a macrocycle. It is a conjugate acid of a zilucoplan(4-).

CAS Number1841136-73-9
PubChem CID133083018
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,14S,22S)-22-acetamido-11-benzyl-8-(3-carbamimidamidopropyl)-5-(2-carboxyethyl)-3,6,9,12,16,23-hexaoxo-2-propan-2-yl-1,4,7,10,13,17-hexazacyclotricosane-14-carbonyl]-methylamino]-3-carboxypropanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-2-cyclohexylacetyl]amino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(4S)-4-carboxy-4-(hexadecanoylamino)butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid
Molecular FormulaC172H278N24O55
Molecular Weight3562
XLogP4.8
Topological Polar Surface Area1070
Hydrogen Bond Donor Count28
Hydrogen Bond Acceptor Count57
Rotatable Bond Count142
Heavy Atom Count251
Formal Charge0
Complexity6980
SMILES
CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@@H](C(=O)O)NC(=O)[C@H](C1CCCCC1)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC4=CNC5=C4C=CC=N5)NC(=O)[C@H](CC6=CC=C(C=C6)O)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](CC(=O)O)N(C)C(=O)[C@@H]7CC(=O)NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N7)CC8=CC=CC=C8)CCCNC(=N)N)CCC(=O)O)C(C)C)NC(=O)C)C(=O)O
InChI
InChI=1S/C172H278N24O55/c1-9-10-11-12-13-14-15-16-17-18-19-20-27-44-146(202)182-136(170(226)227)53-56-144(200)177-64-67-229-69-71-231-73-75-233-77-79-235-81-83-237-85-87-239-89-91-241-93-95-243-97-99-245-101-103-247-105-107-249-109-111-251-113-112-250-110-108-248-106-104-246-102-100-244-98-96-242-94-92-240-90-88-238-86-84-236-82-80-234-78-76-232-74-72-230-70-68-228-66-59-145(201)175-60-31-29-41-135(169(224)225)186-165(220)152(126-37-25-22-26-38-126)193-162(217)142-43-34-65-196(142)168(223)140(116-125-47-51-129(199)52-48-125)190-157(212)133(54-57-148(204)205)184-161(216)139(117-127-120-180-154-130(127)39-32-62-178-154)188-159(214)138(115-124-45-49-128(198)50-46-124)189-166(221)153(172(5,6)7)194-163(218)143(119-150(208)209)195(8)167(222)141-118-147(203)176-61-30-28-40-131(181-122(4)197)158(213)192-151(121(2)3)164(219)185-134(55-58-149(206)207)156(211)183-132(42-33-63-179-171(173)174)155(210)187-137(160(215)191-141)114-123-35-23-21-24-36-123/h21,23-24,32,35-36,39,45-52,62,120-121,126,131-143,151-153,198-199H,9-20,22,25-31,33-34,37-38,40-44,53-61,63-119H2,1-8H3,(H,175,201)(H,176,203)(H,177,200)(H,178,180)(H,181,197)(H,182,202)(H,183,211)(H,184,216)(H,185,219)(H,186,220)(H,187,210)(H,188,214)(H,189,221)(H,190,212)(H,191,215)(H,192,213)(H,193,217)(H,194,218)(H,204,205)(H,206,207)(H,208,209)(H,224,225)(H,226,227)(H4,173,174,179)/t131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,151-,152-,153+/m0/s1
InChIKey
JDXCOXKBIGBZSK-PSNKNOTQSA-N
Chemical Structure
2D Structure
2D structure of Zilucoplan
CAS: 1841136-73-9
CID: 133083018
Formula: C172H278N24O55
MW: 3562
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight3562
XLogP34.8
Hydrogen Bond Donor Count28
Hydrogen Bond Acceptor Count57
Rotatable Bond Count142
Exact Mass3560.9727939
Monoisotopic Mass3559.9694390
Topological Polar Surface Area1070 Ų
Heavy Atom Count251
Formal Charge0
Complexity6980
Isotope Atom Count0
Defined Atom Stereocenter Count16
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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