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Cemdisiran, terminal sugar modification-

CAT: 0013-GTR19221142-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19221142-01Size:5 mg
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Description
Cemdisiran is an investigational GalNAc-conjugated siRNA therapeutic designed to silence C5 mRNA and inhibit complement component C5 production in the liver. Its application is primarily in research for complement-mediated diseases, with studies demonstrating C5 suppression in both in vitro systems and in vivo preclinical models.
CAS Number
1436858-07-9
Smiles
CC (=O) N[C@@H]1[C@@H] (O) [C@@H] (O) [C@@H] (CO) O[C@H]1OCCCCC (=O) NCCCNC (=O) CCOCC (COCCC (=O) NCCCNC (=O) CCCCO[C@@H]1O[C@H] (CO) [C@H] (O) [C@H] (O) [C@H]1NC (C) =O) (COCCC (=O) NCCCNC (=O) CCCCO[C@@H]1O[C@H] (CO) [C@H] (O) [C@H] (O) [C@H]1NC (C) =O) NC (=O) CCCCCCCCCCC (=O) N1C[C@H] (O) C[C@H]1COP (O) (O) =O
Molecular Formula
C78H140N11O34P
Molecular Weight
1806.97
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Cemdisiran, terminal sugar modification-

Cemdisiran is under investigation in clinical trial NCT03841448 (A Study of Cemdisiran in Adults With Immunoglobulin a Nephropathy (Igan)).

CAS Number1436858-07-9
PubChem CID126480325
IUPAC Name[(2S,4R)-1-[12-[[1,3-bis[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoyl]-4-hydroxypyrrolidin-2-yl]methyl dihydrogen phosphate
Molecular FormulaC78H140N11O34P
Molecular Weight1807.0
XLogP-8
Topological Polar Surface Area663
Hydrogen Bond Donor Count22
Hydrogen Bond Acceptor Count34
Rotatable Bond Count66
Heavy Atom Count124
Formal Charge0
Complexity2950
SMILES
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1OCCCCC(=O)NCCCNC(=O)CCOCC(COCCC(=O)NCCCNC(=O)CCCCO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)NC(=O)C)(COCCC(=O)NCCCNC(=O)CCCCO[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)NC(=O)CCCCCCCCCCC(=O)N4C[C@@H](C[C@H]4COP(=O)(O)O)O)CO)O)O
InChI
InChI=1S/C78H140N11O34P/c1-50(93)85-66-72(108)69(105)55(43-90)121-75(66)117-35-15-12-21-58(97)79-29-18-32-82-61(100)26-38-114-47-78(88-64(103)24-10-8-6-4-5-7-9-11-25-65(104)89-42-54(96)41-53(89)46-120-124(111,112)113,48-115-39-27-62(101)83-33-19-30-80-59(98)22-13-16-36-118-76-67(86-51(2)94)73(109)70(106)56(44-91)122-76)49-116-40-28-63(102)84-34-20-31-81-60(99)23-14-17-37-119-77-68(87-52(3)95)74(110)71(107)57(45-92)123-77/h53-57,66-77,90-92,96,105-110H,4-49H2,1-3H3,(H,79,97)(H,80,98)(H,81,99)(H,82,100)(H,83,101)(H,84,102)(H,85,93)(H,86,94)(H,87,95)(H,88,103)(H2,111,112,113)/t53-,54+,55+,56+,57+,66+,67+,68+,69-,70-,71-,72+,73+,74+,75+,76+,77+/m0/s1
InChIKey
LQRNAUZEMLGYOX-LZVIIAQDSA-N
Chemical Structure
2D Structure
2D structure of Cemdisiran, terminal sugar modification-
CAS: 1436858-07-9
CID: 126480325
Formula: C78H140N11O34P
MW: 1807.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1807.0
XLogP3-8
Hydrogen Bond Donor Count22
Hydrogen Bond Acceptor Count34
Rotatable Bond Count66
Exact Mass1805.9301776
Monoisotopic Mass1805.9301776
Topological Polar Surface Area663 Ų
Heavy Atom Count124
Formal Charge0
Complexity2950
Isotope Atom Count0
Defined Atom Stereocenter Count17
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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