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Chemical structure of CMKLR1 antagonist 1

GC71381

CMKLR1 antagonist 1

Also known as (3S)-3-[4-[[1-cyclopentyl-3-[3,5-dichloro-4-(hydroxymethyl)phenyl]-4-fluoroindazol-6-yl]methoxy]phenyl]butanoic acid

CMKLR1 antagonist 1 (compound S-26d) is a potent and orally active chemokine-like receptor 1 (CMKLR1) antagonist, with a pIC50 value of 7·44 in hCMKLR1-transfected CHO cells

ChemicalCAS3033101-08-2MW571.47FormulaC30H29Cl2FN2O4
CAS number
3033101-08-2
Molecular weight
571.47
Formula
C30H29Cl2FN2O4
InChIKey
PSFVPDVRKIFGLA-KRWDZBQOSA-N
Catalogue number
GC71381
Brand
GLPBIO
Computed properties PubChem CID 169422750 · XLogP 6.4 · TPSA 84.6 Ų · H-bond donors 2
XLogP
6.4
TPSA
84.6 Ų
H-bond donors
2
H-bond acceptors
6
Rotatable bonds
9
Heavy atoms
39

SMILES C[C@@H](CC(=O)O)C1=CC=C(C=C1)OCC2=CC3=C(C(=C2)F)C(=NN3C4CCCC4)C5=CC(=C(C(=C5)Cl)CO)Cl

Computed descriptors from PubChem (CID 169422750), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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