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(1S) -CCR2 antagonist 1

CAT: 0013-GTR19232601-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19232601-01Size:10 mg
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Description
(1S) -CCR2 antagonist 1 is the levorotatory enantiomer of a potent CCR2 antagonist, demonstrating high binding affinity (Ki = 2.4 nM) and an extended receptor residence time. This compound is a valuable research tool for investigating CCR2-mediated pathways in inflammatory and autoimmune diseases, applicable in both in vitro binding assays and in vivo model studies.
CAS Number
1683534-97-5
Field of Research
Immunology & Inflammation, Immunology & Inflammation; Pharmacology & Drug Discovery, Infectious Disease & Virology, Pharmacology & Drug Discovery
Smiles
C (=O) ([C@]1 ([C@@H] (C) C) C[C@H] (N[C@@H]2C=3C (CC2) =CC (Br) =CC3) CC1) N4CC=5C (CC4) =CC=C (C (F) (F) F) C5
Molecular Formula
C28H32BrF3N2O
Molecular Weight
549.47
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(1S)-CCR2 antagonist 1
CAS Number1683534-97-5
PubChem CID118734690
IUPAC Name[(1S,3R)-3-[[(1S)-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-NIYJGHKDSA-N
Chemical Structure
2D Structure
2D structure of (1S)-CCR2 antagonist 1
CAS: 1683534-97-5
CID: 118734690
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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