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A-57696

CAT: 0931-T26482-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T26482-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
125598-87-0
Target
Others
Related Pathways
Others
Bioactivity
A-57696 is a cholecystokinin antagonist with selective for cortical CCK-B receptors (IC50 = 25 nM) .
Smiles
C([C@@H](C(N[C@H](C(N[C@H](C(N[C@@H](CC1=CC=CC=C1)C(NN)=O)=O)CC(O)=O)=O)CC(C)C)=O)NC(OC(C)(C)C)=O)C=2C=3C(NC2)=CC=CC3
Molecular Formula
C35H47N7O8
Molecular Weight
693.79
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

A 57696

a cholecystokinin antagonist

CAS Number125598-87-0
PubChem CID196789
IUPAC Nametert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(hydrazinecarbonyl)phenyl]-3-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
Molecular FormulaC35H47N7O8
Molecular Weight693.8
XLogP2.2
Topological Polar Surface Area234
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count9
Rotatable Bond Count18
Heavy Atom Count50
Formal Charge0
Complexity1170
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(C=C1)C(=O)NN)C=O)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)OC(C)(C)C
InChI
InChI=1S/C35H47N7O8/c1-20(2)14-27(31(46)40-29(19-44)33(48)38-24(18-43)15-21-10-12-22(13-11-21)30(45)42-36)39-32(47)28(41-34(49)50-35(3,4)5)16-23-17-37-26-9-7-6-8-25(23)26/h6-13,17-18,20,24,27-29,37,44H,14-16,19,36H2,1-5H3,(H,38,48)(H,39,47)(H,40,46)(H,41,49)(H,42,45)/t24-,27-,28-,29-/m0/s1
InChIKey
XUIILZAJJORFPN-JSRHHAARSA-N
Chemical Structure
2D Structure
2D structure of A 57696
CAS: 125598-87-0
CID: 196789
Formula: C35H47N7O8
MW: 693.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight693.8
XLogP32.2
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count9
Rotatable Bond Count18
Exact Mass693.34861148
Monoisotopic Mass693.34861148
Topological Polar Surface Area234 Ų
Heavy Atom Count50
Formal Charge0
Complexity1170
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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