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GB-88

CAT: 0013-GTR19205811Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19205811Size:5 mg
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Description
GB-88 is a selective, orally bioavailable non-peptide antagonist of protease-activated receptor 2 (PAR2) . It inhibits PAR2-mediated calcium mobilization with an IC50 of 2 μM, making it a useful tool for investigating PAR2's role in inflammation and pain in both cellular and animal models.
CAS Number
1416435-96-5
Field of Research
Pharmacology & Drug Discovery
Smiles
C ([C@@H] (NC ([C@H] (CC1CCCCC1) NC (=O) C2=CC=NO2) =O) [C@H] (CC) C) (=O) N3CCC4 (C=5C (C=C4) =CC=CC5) CC3
Molecular Formula
C32H42N4O4
Molecular Weight
546.70
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
CAS Number1416435-96-5
PubChem CID57330164
IUPAC NameN-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
Molecular FormulaC32H42N4O4
Molecular Weight546.7
XLogP6.5
Topological Polar Surface Area105
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Heavy Atom Count40
Formal Charge0
Complexity924
SMILES
CC[C@H](C)[C@@H](C(=O)N1CCC2(CC1)C=CC3=CC=CC=C23)NC(=O)[C@H](CC4CCCCC4)NC(=O)C5=CC=NO5
InChI
InChI=1S/C32H42N4O4/c1-3-22(2)28(31(39)36-19-16-32(17-20-36)15-13-24-11-7-8-12-25(24)32)35-29(37)26(21-23-9-5-4-6-10-23)34-30(38)27-14-18-33-40-27/h7-8,11-15,18,22-23,26,28H,3-6,9-10,16-17,19-21H2,1-2H3,(H,34,38)(H,35,37)/t22-,26-,28-/m0/s1
InChIKey
DCUDDCGUKZLQLN-MCOVPRHSSA-N
Chemical Structure
2D Structure
2D structure of N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
CAS: 1416435-96-5
CID: 57330164
Formula: C32H42N4O4
MW: 546.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight546.7
XLogP36.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Exact Mass546.32060583
Monoisotopic Mass546.32060583
Topological Polar Surface Area105 Ų
Heavy Atom Count40
Formal Charge0
Complexity924
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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