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Plecanatide

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Description
Plecanatide acetate is an analogue of Uroguanylin. It is an orally active guanylate cyclase-C (GC-C) receptor agonist.
CAS Number
467426-54-6
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
1681.89
Molecular Formula
C65H104N18O26S4
Notes
Research use only, not for human use.
Receptor
Guanylate cyclase-C

Chemical Information

Plecanatide

Plecanatide is a drug approved in January 2017 by the FDA for the treatment of chronic idiopathic constipation (CIC). It should not be used in children less than six years of age, and should be avoided in patients six years to 18 years of age

CAS Number467426-54-6
PubChem CID70693500
IUPAC Name(2S)-2-[[(1R,4S,7S,10S,13S,16R,19S,22S,25R,32S,38R)-10-(2-amino-2-oxoethyl)-25-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]butanoyl]amino]-22-(2-carboxyethyl)-32-[(1R)-1-hydroxyethyl]-4-methyl-19-(2-methylpropyl)-3,6,9,12,15,18,21,24,30,33,36-undecaoxo-7,13-di(propan-2-yl)-27,28,40,41-tetrathia-2,5,8,11,14,17,20,23,31,34,37-undecazabicyclo[14.13.13]dotetracontane-38-carbonyl]amino]-4-methylpentanoic acid
Molecular FormulaC65H104N18O26S4
Molecular Weight1681.9
XLogP-8.2
Topological Polar Surface Area819
Hydrogen Bond Donor Count23
Hydrogen Bond Acceptor Count31
Rotatable Bond Count28
Heavy Atom Count113
Formal Charge0
Complexity3490
SMILES
C[C@H]1C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H](NC(=O)CNC(=O)[C@@H](NC2=O)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C(C)C)CC(=O)N)C(C)C)CC(C)C)CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)N)N
InChI
InChI=1S/C65H104N18O26S4/c1-25(2)15-34-55(98)80-41-24-113-110-21-38(58(101)77-37(65(108)109)16-26(3)4)71-44(87)20-69-62(105)50(30(10)84)83-61(104)40(78-51(94)29(9)70-63(106)48(27(5)6)81-57(100)35(18-43(68)86)76-64(107)49(28(7)8)82-60(41)103)23-112-111-22-39(59(102)73-32(53(96)75-34)11-13-45(88)89)79-54(97)33(12-14-46(90)91)72-56(99)36(19-47(92)93)74-52(95)31(66)17-42(67)85/h25-41,48-50,84H,11-24,66H2,1-10H3,(H2,67,85)(H2,68,86)(H,69,105)(H,70,106)(H,71,87)(H,72,99)(H,73,102)(H,74,95)(H,75,96)(H,76,107)(H,77,101)(H,78,94)(H,79,97)(H,80,98)(H,81,100)(H,82,103)(H,83,104)(H,88,89)(H,90,91)(H,92,93)(H,108,109)/t29-,30+,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,48-,49-,50-/m0/s1
InChIKey
NSPHQWLKCGGCQR-DLJDZFDSSA-N
Chemical Structure
2D Structure
2D structure of Plecanatide
CAS: 467426-54-6
CID: 70693500
Formula: C65H104N18O26S4
MW: 1681.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1681.9
XLogP3-8.2
Hydrogen Bond Donor Count23
Hydrogen Bond Acceptor Count31
Rotatable Bond Count28
Exact Mass1680.6252002
Monoisotopic Mass1680.6252002
Topological Polar Surface Area819 Ų
Heavy Atom Count113
Formal Charge0
Complexity3490
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

Alternative Products

CatalogName
C06867-5mgPlecanatide
HY-108741A-01Plecanatide (acetate)
HY-108741RPlecanatide (Standard)
MBS3845823-01Plecanatide acetate
A21393-50Plecanatide acetate 50mg
A21393-25Plecanatide acetate 25mg
A21393-1Plecanatide acetate 1mg
A21393-100Plecanatide acetate 100mg
A21393-10Plecanatide acetate 10mg
A21393-5Plecanatide acetate 5mg

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