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Pentagastrin (meglumine)

CAT: 0804-HY-A0261ASize: 1 EachDry Ice: NoHazardous: No
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Description
Pentagastrin (ICI-50123) meglumine is a potent, selective Cholecystokinin B (CCKB) receptor antagonists with IC50 values of 11 nM and 1100 nM for CCKB and CCKA, respectively. Pentagastrin meglumine enhances gastric mucosal defense mechanisms against acid and protects the gastric mucosa from experimental injury[1].[2].
CAS Number
57448-84-7
Product Name Alternative
ICI-50123 (meglumine)
UNSPSC
12352005
Target
Cholecystokinin Receptor
Type
Peptides
Related Pathways
GPCR/G Protein; Neuronal Signaling
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Cancer; Endocrinology
Assay Protocol
https://www.medchemexpress.com/pentagastrin-meglumine.html
Solubility
10 mM in DMSO
Smiles
O=C(N[C@@H](CCSC)C(N[C@@H](CC(O)=O)C(N[C@H](C(N)=O)CC1=CC=CC=C1)=O)=O)[C@@H](NC(CCNC(OC(C)(C)C)=O)=O)CC2=CNC3=C2C=CC=C3.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNC
Molecular Formula
C44H66N8O14S
Molecular Weight
963.11
References & Citations
[1]Smith AJ, et al. Characterisation of CCKB receptors on GH3 pituitary cells: receptor activation is linked to Ca2+ mobilisation. Eur J Pharmacol. 1994 Apr 15;267 (2) :215-23.|[2]Tanaka S, et al. Pentagastrin gastroprotection against acid is related to H2 receptor activation but not acid secretion. Gut. 1998 Sep;43 (3) :334-41.
Shipping Conditions
Room temperature
Scientific Category
Peptides
Clinical Information
Launched
Isoform
CCKBR

Chemical Information

Pentagastrin meglumine
CAS Number57448-84-7
PubChem CID6453488
IUPAC Name(3S)-4-[2-[[(2S)-2-aminopropanoyl]amino]phenyl]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid;(2R,3S,4R,5R)-1-(methylamino)hexane-1,2,3,4,5,6-hexol
Molecular FormulaC44H66N8O15S
Molecular Weight979.1
Topological Polar Surface Area410
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count18
Rotatable Bond Count27
Heavy Atom Count68
Formal Charge0
Complexity1490
SMILES
C[C@@H](C(=O)NC1=CC=CC=C1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)CCNC(=O)OC(C)(C)C)N.CNC([C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O
InChI
InChI=1S/C37H49N7O9S.C7H17NO6/c1-21(38)33(49)42-26-13-9-7-11-24(26)32(48)28(19-31(46)47)44-34(50)27(15-17-54-5)43-35(51)29(18-22-20-40-25-12-8-6-10-23(22)25)41-30(45)14-16-39-36(52)53-37(2,3)4;1-8-7(14)6(13)5(12)4(11)3(10)2-9/h6-13,20-21,27-29,40H,14-19,38H2,1-5H3,(H,39,52)(H,41,45)(H,42,49)(H,43,51)(H,44,50)(H,46,47);3-14H,2H2,1H3/t21-,27-,28-,29-;3-,4-,5+,6-,7?/m01/s1
InChIKey
CQMHBLZUKMMQQN-WMTHYQLTSA-N
Chemical Structure
2D Structure
2D structure of Pentagastrin meglumine
CAS: 57448-84-7
CID: 6453488
Formula: C44H66N8O15S
MW: 979.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight979.1
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count18
Rotatable Bond Count27
Exact Mass978.43683460
Monoisotopic Mass978.43683460
Topological Polar Surface Area410 Ų
Heavy Atom Count68
Formal Charge0
Complexity1490
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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