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Pasireotide (diaspartate)

CAT: 0804-HY-16381BSize: 1 EachDry Ice: NoHazardous: No
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Description
Pasireotide (SOM230) diaspartate, a long-acting cyclohexapeptide somatostatin analogue, can improve agonist activity at somatostatin receptors (subtypes sst1/2/3/4/5, pKi=8.2/9.0/9.1/[1][2].
CAS Number
1421446-02-7
Product Name Alternative
SOM230 (diaspartate)
UNSPSC
12352005
Target
Somatostatin Receptor
Type
Peptides
Related Pathways
GPCR/G Protein; Neuronal Signaling
Applications
Cancer-programmed cell death
Field of Research
Cancer; Neurological Disease
Assay Protocol
https://www.medchemexpress.com/pasireotide-diaspartate.html
Solubility
10 mM in DMSO
Smiles
NCCCC[C@@H](C(N[C@H]1CC2=CC=C(C=C2)OCC3=CC=CC=C3)=O)NC([C@H](NC([C@H](C4=CC=CC=C4)NC([C@H]5N(C([C@H](CC6=CC=CC=C6)NC1=O)=O)C[C@H](OC(NCCN)=O)C5)=O)=O)CC7=CNC8=C7C=CC=C8)=O.OC(C[C@H](N)C(O)=O)=O.OC(C[C@H](N)C(O)=O)=O
Molecular Formula
C66H80N12O17
Molecular Weight
1313.41
References & Citations
[1]Lewis I, et, al. A novel somatostatin mimic with broad somatotropin release inhibitory factor receptor binding and superior therapeutic potential. J Med Chem. 2003 Jun 5;46 (12) :2334-44.|[2]Quinn TJ, et, al. Pasireotide (SOM230) is effective for the treatment of pancreatic neuroendocrine tumors (PNETs) in a multiple endocrine neoplasia type 1 (MEN1) conditional knockout mouse model. Surgery. 2012 Dec;152 (6) :1068-77.|[3]Imhof AK, et, al. Differential antiinflammatory and antinociceptive effects of the somatostatin analogs octreotide and pasireotide in a mouse model of immune-mediated arthritis. Arthritis Rheum. 2011 Aug;63 (8) :2352-62.
Shipping Conditions
Room temperature
Scientific Category
Peptides
Clinical Information
Launched

Chemical Information

Pasireotide Diaspartate

Pasireotide aspartate is an aspartate salt that is the diaspartate salt of pasireotide. A somatostatin analogue with pharmacologic properties mimicking those of the natural hormone somatostatin; used for treatment of Cushing's disease. It has a role as an antineoplastic agent and a prodrug. It contains a pasireotide(2+).

CAS Number1421446-02-7
PubChem CID70788982
IUPAC Namebis((2S)-2-aminobutanedioic acid);[(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate
Molecular FormulaC66H80N12O17
Molecular Weight1313.4
Topological Polar Surface Area482
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count21
Rotatable Bond Count24
Heavy Atom Count95
Formal Charge0
Complexity2070
SMILES
C1[C@H](CN2[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C2=O)CC3=CC=CC=C3)CC4=CC=C(C=C4)OCC5=CC=CC=C5)CCCCN)CC6=CNC7=CC=CC=C76)C8=CC=CC=C8)OC(=O)NCCN.C([C@@H](C(=O)O)N)C(=O)O.C([C@@H](C(=O)O)N)C(=O)O
InChI
InChI=1S/C58H66N10O9.2C4H7NO4/c59-27-13-12-22-46-52(69)64-47(30-38-23-25-42(26-24-38)76-36-39-16-6-2-7-17-39)53(70)66-49(31-37-14-4-1-5-15-37)57(74)68-35-43(77-58(75)61-29-28-60)33-50(68)55(72)67-51(40-18-8-3-9-19-40)56(73)65-48(54(71)63-46)32-41-34-62-45-21-11-10-20-44(41)45;2*5-2(4(8)9)1-3(6)7/h1-11,14-21,23-26,34,43,46-51,62H,12-13,22,27-33,35-36,59-60H2,(H,61,75)(H,63,71)(H,64,69)(H,65,73)(H,66,70)(H,67,72);2*2H,1,5H2,(H,6,7)(H,8,9)/t43-,46+,47+,48-,49+,50+,51+;2*2-/m100/s1
InChIKey
NEEFMPSSNFRRNC-HQUONIRXSA-N
Chemical Structure
2D Structure
2D structure of Pasireotide Diaspartate
CAS: 1421446-02-7
CID: 70788982
Formula: C66H80N12O17
MW: 1313.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1313.4
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count21
Rotatable Bond Count24
Exact Mass1312.57643913
Monoisotopic Mass1312.57643913
Topological Polar Surface Area482 Ų
Heavy Atom Count95
Formal Charge0
Complexity2070
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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