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CCR2 antagonist 1

CAT: 0804-HY-112792-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-112792-01Size:5 mg
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Description
CCR2 antagonist 1 (compound 15a) is a high-affinity and long-residence-time CCR2 antagonist, with a Ki of 2.4 nM[1].
CAS Number
1683534-96-4
UNSPSC
12352005
Hazard Statement
H315-H319-H320
Target
CCR
Type
Reference compound
Related Pathways
GPCR/G Protein; Immunology/Inflammation
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Endocrinology
Assay Protocol
https://www.medchemexpress.com/CCR2_antagonist_1.html
Purity
98.00
Solubility
DMSO : 125 mg/mL (ultrasonic)
Smiles
O=C([C@]1(C(C)C)C[C@H](N[C@@H]2CCC3=C2C=CC(Br)=C3)CC1)N4CC5=C(C=CC(C(F)(F)F)=C5)CC4
Molecular Formula
C28H32BrF3N2O
Molecular Weight
549.47
Precautions
P264-P280-P302+P352-P305+P351+P338-P362
References & Citations
[1]Vilums M, et al. When structure-affinity relationships meet structure-kinetics relationships: 3- ((Inden-1-yl) amino) -1-isopropyl-cyclopentane-1-carboxamides as CCR2 antagonists. Eur J Med Chem. 2015 Mar 26;93:121-34.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
CCR2

Chemical Information

CCR2 antagonist 1
CAS Number1683534-96-4
PubChem CID73334813
IUPAC Name[(1S,3R)-3-[[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
Molecular FormulaC28H32BrF3N2O
Molecular Weight549.5
XLogP6.4
Topological Polar Surface Area32.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count35
Formal Charge0
Complexity776
SMILES
CC(C)[C@@]1(CC[C@H](C1)N[C@@H]2CCC3=C2C=CC(=C3)Br)C(=O)N4CCC5=C(C4)C=C(C=C5)C(F)(F)F
InChI
InChI=1S/C28H32BrF3N2O/c1-17(2)27(11-9-23(15-27)33-25-8-4-19-14-22(29)6-7-24(19)25)26(35)34-12-10-18-3-5-21(28(30,31)32)13-20(18)16-34/h3,5-7,13-14,17,23,25,33H,4,8-12,15-16H2,1-2H3/t23-,25-,27+/m1/s1
InChIKey
QYDUEIJZRKTNKN-HYZYYIOASA-N
Chemical Structure
2D Structure
2D structure of CCR2 antagonist 1
CAS: 1683534-96-4
CID: 73334813
Formula: C28H32BrF3N2O
MW: 549.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight549.5
XLogP36.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass548.16501
Monoisotopic Mass548.16501
Topological Polar Surface Area32.3 Ų
Heavy Atom Count35
Formal Charge0
Complexity776
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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