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CCR1 antagonist 7

CAT: 0013-GTR19206306-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19206306-01Size:25 mg
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Description
CCR1 antagonist 7 (compound 16r) is a potent small molecule inhibitor of chemokine receptor 1, exhibiting an IC50 of 4 nM. This antagonist is a valuable research tool for studying CCR1-mediated pathways in inflammatory and autoimmune diseases, applicable in both in vitro binding assays and in vivo disease models.
CAS Number
2446154-74-9
Field of Research
Immunology & Inflammation, Immunology & Inflammation; Pharmacology & Drug Discovery, Infectious Disease & Virology, Pharmacology & Drug Discovery
Smiles
CC=1N (N=CC1C (N[C@@H] (CCC) C=2C=C (S (NC) (=O) =O) N=CC2) =O) C3=CC=C (Cl) C=C3
Molecular Formula
C21H24ClN5O3S
Molecular Weight
461.96
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

CCR1 antagonist 7
CAS Number2446154-74-9
PubChem CID138454757
IUPAC Name1-(4-chlorophenyl)-5-methyl-N-[(1S)-1-[2-(methylsulfamoyl)-4-pyridinyl]butyl]pyrazole-4-carboxamide
Molecular FormulaC21H24ClN5O3S
Molecular Weight462.0
XLogP3.2
Topological Polar Surface Area114
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count31
Formal Charge0
Complexity696
SMILES
CCC[C@@H](C1=CC(=NC=C1)S(=O)(=O)NC)NC(=O)C2=C(N(N=C2)C3=CC=C(C=C3)Cl)C
InChI
InChI=1S/C21H24ClN5O3S/c1-4-5-19(15-10-11-24-20(12-15)31(29,30)23-3)26-21(28)18-13-25-27(14(18)2)17-8-6-16(22)7-9-17/h6-13,19,23H,4-5H2,1-3H3,(H,26,28)/t19-/m0/s1
InChIKey
KMKFKHSVNQHEJL-IBGZPJMESA-N
Chemical Structure
2D Structure
2D structure of CCR1 antagonist 7
CAS: 2446154-74-9
CID: 138454757
Formula: C21H24ClN5O3S
MW: 462.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight462.0
XLogP33.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass461.1288385
Monoisotopic Mass461.1288385
Topological Polar Surface Area114 Ų
Heavy Atom Count31
Formal Charge0
Complexity696
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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