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PD 135158

CAT: 0013-GTR19201023-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19201023-03Size:100 mg
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Description
PD 135158 is a selective and potent antagonist of the cholecystokinin B (CCK2) receptor. It is a valuable research tool for investigating the role of CCK2 signaling in anxiety, panic disorders, and gastric acid secretion in both in vitro and in vivo experimental models.
CAS Number
130325-35-8
Field of Research
Pharmacology & Drug Discovery
Smiles
[C@H] ([C@@H] ([C@@H] (CO) O) O) ([C@H] (CNC) O) O.C[C@@]12[C@H] (OC (N[C@] (CC=3C=4C (NC3) =CC=CC4) (C (NC[C@H] (NC (CCC (O) =O) =O) C5=CC=CC=C5) =O) C) =O) C[C@@] (C1 (C) C) (CC2) [H]
Molecular Formula
C42H61N5O11
Molecular Weight
811.96
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

CID 71433910
CAS Number130325-35-8
PubChem CID71433910
IUPAC Name4-[[(1R)-2-[[(2S)-3-(1H-indol-3-yl)-2-methyl-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonylamino]propanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid
Molecular FormulaC35H44N4O6
Molecular Weight616.7
XLogP4.8
Topological Polar Surface Area150
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count13
Heavy Atom Count45
Formal Charge0
Complexity1110
SMILES
CC1(C2CCC1(C(C2)OC(=O)N[C@@](C)(CC3=CNC4=CC=CC=C43)C(=O)NC[C@@H](C5=CC=CC=C5)NC(=O)CCC(=O)O)C)C
InChI
InChI=1S/C35H44N4O6/c1-33(2)24-16-17-34(33,3)28(18-24)45-32(44)39-35(4,19-23-20-36-26-13-9-8-12-25(23)26)31(43)37-21-27(22-10-6-5-7-11-22)38-29(40)14-15-30(41)42/h5-13,20,24,27-28,36H,14-19,21H2,1-4H3,(H,37,43)(H,38,40)(H,39,44)(H,41,42)/t24?,27-,28?,34?,35-/m0/s1
InChIKey
NNTPEWZUKRSTMM-UJRAYORWSA-N
Chemical Structure
2D Structure
2D structure of CID 71433910
CAS: 130325-35-8
CID: 71433910
Formula: C35H44N4O6
MW: 616.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight616.7
XLogP34.8
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count13
Exact Mass616.32608514
Monoisotopic Mass616.32608514
Topological Polar Surface Area150 Ų
Heavy Atom Count45
Formal Charge0
Complexity1110
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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