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PD-140548

CAT: 0013-GTR19196784-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19196784-02Size:50 mg
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Description
PD-140548 is a highly selective and potent antagonist of the cholecystokinin A (CCKA) receptor. This small molecule is a valuable research tool for investigating CCKA receptor function in both in vitro binding assays and in vivo models of satiety, anxiety, and pancreatic secretion.
CAS Number
140677-01-6
Field of Research
Pharmacology & Drug Discovery
Smiles
O (C (N[C@@] (CC=1C=2C (NC1) =CC=CC2) (C (N[C@H] (CC3=CC=CC=C3) CC (O) =O) =O) C) =O) C4C5CC6CC4CC (C5) C6
Molecular Formula
C33H39N3O5
Molecular Weight
557.68
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

PD-140548
CAS Number140677-01-6
PubChem CID9915756
IUPAC Name(3R)-3-[[(2S)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-phenylbutanoic acid
Molecular FormulaC33H39N3O5
Molecular Weight557.7
XLogP5.5
Topological Polar Surface Area121
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count11
Heavy Atom Count41
Formal Charge0
Complexity939
SMILES
C[C@](CC1=CNC2=CC=CC=C21)(C(=O)N[C@H](CC3=CC=CC=C3)CC(=O)O)NC(=O)OC4C5CC6CC(C5)CC4C6
InChI
InChI=1S/C33H39N3O5/c1-33(18-25-19-34-28-10-6-5-9-27(25)28,31(39)35-26(17-29(37)38)16-20-7-3-2-4-8-20)36-32(40)41-30-23-12-21-11-22(14-23)15-24(30)13-21/h2-10,19,21-24,26,30,34H,11-18H2,1H3,(H,35,39)(H,36,40)(H,37,38)/t21?,22?,23?,24?,26-,30?,33+/m1/s1
InChIKey
PGOLWKTUHWHYJS-KUAXMQRVSA-N
Chemical Structure
2D Structure
2D structure of PD-140548
CAS: 140677-01-6
CID: 9915756
Formula: C33H39N3O5
MW: 557.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight557.7
XLogP35.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count11
Exact Mass557.28897135
Monoisotopic Mass557.28897135
Topological Polar Surface Area121 Ų
Heavy Atom Count41
Formal Charge0
Complexity939
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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