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Chemical structure of CCR7 Ligand 1

GC39356

CCR7 Ligand 1

Also known as 3-[[4-[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N,6-trimethylbenzamide

CCR7 Ligand 1 (CCR7-Cmp2105) is an allosteric Ligand and antagonist for human CC chemokine receptor 7 (CCR7) with a Kd of 3 nM

ChemicalCAS681514-83-0MW475.56FormulaC22H29N5O5S
CAS number
681514-83-0
Molecular weight
475.56
Formula
C22H29N5O5S
Solubility
DMSO: 12·5 mg/mL (26·28 mM)
InChIKey
MAYXLCLBDVEYAL-SFHVURJKSA-N
Catalogue number
GC39356
Brand
GLPBIO
Computed properties PubChem CID 136165388 · XLogP 3.5 · TPSA 145 Ų · H-bond donors 3
XLogP
3.5
TPSA
145 Ų
H-bond donors
3
H-bond acceptors
7
Rotatable bonds
6
Heavy atoms
33

SMILES CC1=C(C(=C(C=C1)NC2=NS(=O)(=O)NC2=N[C@@H](C3=CC=C(O3)C)C(C)(C)C)O)C(=O)N(C)C

Computed descriptors from PubChem (CID 136165388), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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