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139067-52-0 | 2-Butenoic acid, 4-[[(1R)-2-[[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-2-[[(tricyclo[3.3.1.13,7]dec-2-yloxy)carbonyl]amino]propyl]amino]-1-phenylethyl]amino]-4-oxo-
CAS No: 139067-52-0 Catalog No: AG001A4N MDL No:
Product Description
Catalog Number:
AG001A4N
Chemical Name:
2-Butenoic acid, 4-[[(1R)-2-[[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-2-[[(tricyclo[3.3.1.13,7]dec-2-yloxy)carbonyl]amino]propyl]amino]-1-phenylethyl]amino]-4-oxo-
CAS Number:
139067-52-0
Molecular Formula:
C35H40N4O6
Molecular Weight:
612.7153
IUPAC Name:
4-[[2-[[2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid
InChI:
InChI=1S/C35H40N4O6/c1-35(18-26-19-36-28-10-6-5-9-27(26)28,39-34(44)45-32-24-14-21-13-22(16-24)17-25(32)15-21)33(43)37-20-29(23-7-3-2-4-8-23)38-30(40)11-12-31(41)42/h2-12,19,21-22,24-25,29,32,36H,13-18,20H2,1H3,(H,37,43)(H,38,40)(H,39,44)(H,41,42)
InChI Key:
REMAMJQTIPBFTH-UHFFFAOYSA-N
SMILES:
O=C(N[C@H](c1ccccc1)CNC(=O)[C@@](Cc1c[nH]c2c1cccc2)(NC(=O)OC1C2CC3CC1CC(C2)C3)C)C=CC(=O)O
Properties
Complexity:
1110
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
612.295g/mol
Formal Charge:
0
Heavy Atom Count:
45
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
612.727g/mol
Monoisotopic Mass:
612.295g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
150A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
1
XLogP3:
4.6
Literature
| Title | Journal |
|---|---|
| Attenuation of stress-induced gastric lesions by lansoprazole, PD-136450 and ranitidine in rats. | Molecular and cellular biochemistry 20110301 |
| PD-136,450: a CCK2 (gastrin) receptor antagonist with antisecretory, anxiolytic and antiulcer activity. | Molecular and cellular biochemistry 20031001 |
| A comparative study on the activity of lansoprazole, omeprazole and PD-136450 on acidified ethanol- and indomethacin-induced gastric lesions in the rat. | Clinical and experimental pharmacology & physiology 20020301 |
| Effect of gastrin receptor blockade on gastrin and histidine decarboxylase gene expression in rats during achlorhydria. | Scandinavian journal of gastroenterology 19950601 |
| Characterization of cholecystokininA receptor agonist activity by a family of cholecystokininB receptor antagonists. | The Journal of pharmacology and experimental therapeutics 19940601 |
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