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CCR1 antagonist 7

CAT: 0804-HY-114194Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-114194Size:1 Each
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Description
CCR1 antagonist 7 (compound 16r) is a chemokine receptor 1 (CCR1) antagonist, with an IC50 of 4 nM[1].
CAS Number
2446154-74-9
UNSPSC
12352005
Target
CCR
Type
Reference compound
Related Pathways
GPCR/G Protein; Immunology/Inflammation
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Inflammation/Immunology; Endocrinology
Assay Protocol
https://www.medchemexpress.com/ccr1-antagonist-7.html
Solubility
10 mM in DMSO
Smiles
O=S(NC)(C1=NC=CC([C@@H](NC(C2=C(C)N(C3=CC=C(Cl)C=C3)N=C2)=O)CCC)=C1)=O
Molecular Formula
C21H24ClN5O3S
Molecular Weight
461.96
References & Citations
[1]Harcken C, et al. Discovery and optimization of pyrazole amides as antagonists of CCR1. Bioorg Med Chem Lett. 2019 Feb 1;29 (3) :435-440.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
CCR1

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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