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Chemical structure of CB1-IN-1

GC30935

CB1-IN-1

Also known as 1-(2,4-dichlorophenyl)-N-piperidin-1-yl-4-[(pyrrolidin-1-ylsulfonylamino)methyl]-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide

CB1-IN-1 (BPRCB1184) is a peripherally restricted CB1R antagonist, with Ki of 0·3 nM and 21 nM for CB1R (EC50 = 3 nM) and CB2R, respectively

ChemicalCAS1429239-98-4MW751.67FormulaC33H31Cl2F3N6O3S2
CAS number
1429239-98-4
Molecular weight
751.67
Formula
C33H31Cl2F3N6O3S2
Solubility
DMSO： 125 mg/mL (166·30 mM)
InChIKey
KAIYFJUWIBTYPK-UHFFFAOYSA-N
Catalogue number
GC30935
Brand
GLPBIO
Computed properties PubChem CID 71515460 · XLogP 7.5 · TPSA 136 Ų · H-bond donors 2
XLogP
7.5
TPSA
136 Ų
H-bond donors
2
H-bond acceptors
11
Rotatable bonds
10
Heavy atoms
49

SMILES C1CCN(CC1)NC(=O)C2=NN(C(=C2CNS(=O)(=O)N3CCCC3)C4=CC=C(S4)C#CC5=CC=C(C=C5)C(F)(F)F)C6=C(C=C(C=C6)Cl)Cl

Computed descriptors from PubChem (CID 71515460), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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