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CI-1015

CAT: 0804-HY-118314Size: 1 EachDry Ice: NoHazardous: No
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Description
CI-1015 is a potent CCK-B receptor antagonist.
CAS Number
156672-01-4
Product Name Alternative
PD 144598
UNSPSC
12352005
Target
Cholecystokinin Receptor
Related Pathways
GPCR/G Protein; Neuronal Signaling
Applications
Cancer-programmed cell death
Field of Research
Cancer
Smiles
O=C(N[C@@](C)(C(N[C@@H]1[C@H](CCCC1)O)=O)CC2=CNC3=C2C=CC=C3)OC45CC6CC(CC(C5)C6)C4
Molecular Formula
C29H39N3O4
Molecular Weight
493.64
References & Citations
[1]Kayser V, et al. Differential anti-neuropathic pain effects of tetrodotoxin in sciatic nerve- versus infraorbital nerve-ligated rats--behavioral, pharmacological and immunohistochemical investigations. Neuropharmacology. 2010 Feb;58 (2) :474-87.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

CI-1015

structure in first source

CAS Number156672-01-4
PubChem CID9827037
IUPAC Name2-adamantyl N-[(2R)-1-[[(1S,2S)-2-hydroxycyclohexyl]amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]carbamate
Molecular FormulaC29H39N3O4
Molecular Weight493.6
XLogP4.6
Topological Polar Surface Area103
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count36
Formal Charge0
Complexity807
SMILES
C[C@@](CC1=CNC2=CC=CC=C21)(C(=O)N[C@H]3CCCC[C@@H]3O)NC(=O)OC4C5CC6CC(C5)CC4C6
InChI
InChI=1S/C29H39N3O4/c1-29(27(34)31-24-8-4-5-9-25(24)33,15-21-16-30-23-7-3-2-6-22(21)23)32-28(35)36-26-19-11-17-10-18(13-19)14-20(26)12-17/h2-3,6-7,16-20,24-26,30,33H,4-5,8-15H2,1H3,(H,31,34)(H,32,35)/t17?,18?,19?,20?,24-,25-,26?,29+/m0/s1
InChIKey
YKZVFJYBIIABAI-VZHOGKRISA-N
Chemical Structure
2D Structure
2D structure of CI-1015
CAS: 156672-01-4
CID: 9827037
Formula: C29H39N3O4
MW: 493.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight493.6
XLogP34.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass493.29405673
Monoisotopic Mass493.29405673
Topological Polar Surface Area103 Ų
Heavy Atom Count36
Formal Charge0
Complexity807
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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