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Gastrazole (free acid)

CAT: 0804-HY-106231Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-106231Size:1 Each
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Description
Gastrazole (JB95008) free acid is a gastrin receptor antagonist with activity against pancreatic cancer.
CAS Number
174610-98-1
Product Name Alternative
JB95008 (free acid)
UNSPSC
12352005
Target
Cholecystokinin Receptor
Type
Reference compound
Related Pathways
GPCR/G Protein; Neuronal Signaling
Applications
Neuroscience-Neuromodulation
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/gastrazole-free-acid.html
Smiles
FC(C=CC=C1)=C1C[C@@H](C(NC2=CC(C(O)=O)=CC(C(O)=O)=C2)=O)NC(C3=C(C=C4C(NC=N4)=C3)C(NCC5CCCCCC5)=O)=O
Molecular Formula
C34H34FN5O7
Molecular Weight
643.66
References & Citations
[1]Development of a Scalable Synthesis of Gastrazole (JB95008) : A Potent CCK2 Receptor Antagonist
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

JB-95008 free acid
CAS Number174610-98-1
PubChem CID9986662
IUPAC Name5-[[(2S)-2-[[6-(cycloheptylmethylcarbamoyl)-1H-benzimidazole-5-carbonyl]amino]-3-(2-fluorophenyl)propanoyl]amino]benzene-1,3-dicarboxylic acid
Molecular FormulaC34H34FN5O7
Molecular Weight643.7
XLogP5
Topological Polar Surface Area191
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Heavy Atom Count47
Formal Charge0
Complexity1110
SMILES
C1CCCC(CC1)CNC(=O)C2=CC3=C(C=C2C(=O)N[C@@H](CC4=CC=CC=C4F)C(=O)NC5=CC(=CC(=C5)C(=O)O)C(=O)O)N=CN3
InChI
InChI=1S/C34H34FN5O7/c35-26-10-6-5-9-20(26)14-29(32(43)39-23-12-21(33(44)45)11-22(13-23)34(46)47)40-31(42)25-16-28-27(37-18-38-28)15-24(25)30(41)36-17-19-7-3-1-2-4-8-19/h5-6,9-13,15-16,18-19,29H,1-4,7-8,14,17H2,(H,36,41)(H,37,38)(H,39,43)(H,40,42)(H,44,45)(H,46,47)/t29-/m0/s1
InChIKey
CUVGKDWFTDAHSS-LJAQVGFWSA-N
Chemical Structure
2D Structure
2D structure of JB-95008 free acid
CAS: 174610-98-1
CID: 9986662
Formula: C34H34FN5O7
MW: 643.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight643.7
XLogP35
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Exact Mass643.24422660
Monoisotopic Mass643.24422660
Topological Polar Surface Area191 Ų
Heavy Atom Count47
Formal Charge0
Complexity1110
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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