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CI-988

CAT: 0804-HY-105226-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-105226-01Size:5 mg
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Description
CI-988 (PD134308) is a potent, selective and orally active CCK2R (cholecystokinin 2 receptor) antagonist with an IC50 of 1.7 nM for mouse cortex CCK2. CI-988 shows >1600-fold selectivity for CCK2 over CCK1 receptor. CI-988 has anxiolytic and anti-tumor effects[1][2][3].
CAS Number
130332-27-3
Product Name Alternative
PD134308
UNSPSC
12352005
Target
Cholecystokinin Receptor
Type
Reference compound
Related Pathways
GPCR/G Protein; Neuronal Signaling
Applications
Cancer-Kinase/protease
Field of Research
Cancer; Neurological Disease
Assay Protocol
https://www.medchemexpress.com/ci-988.html
Solubility
10 mM in DMSO
Smiles
OC(CCC(N[C@H](C1=CC=CC=C1)CNC([C@](CC2=CNC3=C2C=CC=C3)(C)NC(OC4[C@H]5C[C@H](C6)C[C@@H]4C[C@H]6C5)=O)=O)=O)=O
Molecular Formula
C35H42N4O6
Molecular Weight
614.73
References & Citations
[1]Terry W Moody, et al. CI-988 Inhibits EGFR Transactivation and Proliferation Caused by Addition of CCK/Gastrin to Lung Cancer Cells. J Mol Neurosci. 2015 Jul;56 (3) :663-72.|[2]J Hughes, et al. Development of a class of selective cholecystokinin type B receptor antagonists having potent anxiolytic activity. Proc Natl Acad Sci U S A. 1990 Sep;87 (17) :6728-32.|[3]R Romani, et al. Gastrin receptor antagonist CI-988 inhibits growth of human colon cancer in vivo and in vitro. Aust N Z J Surg. 1996 Apr;66 (4) :235-7.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
Phase 2
Isoform
CCKBR

Chemical Information

Ci-988
CAS Number130332-27-3
PubChem CID108187
IUPAC Name4-[[(1R)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid
Molecular FormulaC35H42N4O6
Molecular Weight614.7
XLogP4.3
Topological Polar Surface Area150
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count13
Heavy Atom Count45
Formal Charge0
Complexity1070
SMILES
C[C@@](CC1=CNC2=CC=CC=C21)(C(=O)NC[C@@H](C3=CC=CC=C3)NC(=O)CCC(=O)O)NC(=O)OC4C5CC6CC(C5)CC4C6
InChI
InChI=1S/C35H42N4O6/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/h2-10,19,21-22,24-25,29,32,36H,11-18,20H2,1H3,(H,37,43)(H,38,40)(H,39,44)(H,41,42)/t21?,22?,24?,25?,29-,32?,35+/m0/s1
InChIKey
FVQSSYMRZKLFDR-ZABPBAJSSA-N
Chemical Structure
2D Structure
2D structure of Ci-988
CAS: 130332-27-3
CID: 108187
Formula: C35H42N4O6
MW: 614.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight614.7
XLogP34.3
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count13
Exact Mass614.31043507
Monoisotopic Mass614.31043507
Topological Polar Surface Area150 Ų
Heavy Atom Count45
Formal Charge0
Complexity1070
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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