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CCR5 antagonist 5

CAT: 0804-HY-14231Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-14231Size:1 Each
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Description
CCR5 antagonist 5 (compound example 11) is a CCR5 antagonist. CCR5 antagonist 5 has the potential to study inflammation and immunity and viral (such as HIV) infection[1].
CAS Number
869725-27-9
UNSPSC
12352005
Target
CCR
Type
Reference compound
Related Pathways
GPCR/G Protein; Immunology/Inflammation
Applications
COVID-19-anti-virus
Field of Research
Infection; Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/ccr5-antagonist-5.html
Solubility
10 mM in DMSO
Smiles
FC(F)(F)C1=CC2=C([C@@H](N3CCN(C4(C)CCN(C(C5=C(C)N=CN=C5C)=O)CC4)C[C@@H]3C)[C@H](OCC)C2)C=C1.Cl.Cl
Molecular Formula
C30H42Cl2F3N5O2
Molecular Weight
632.59
References & Citations
[1]Discovery of INCB9471, a Potent, Selective, and Orally Bioavailable CCR5 Antagonist with Potent Anti-HIV-1 Activity ACC MCL Publication Date (Web) : August 25, 2010 (Letter) |[2]Chu-Biao Xue, et al. Piperazinylpiperidine derivatives as chemokine receptor antagonists. US20050261310A1.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

INCB-9471 dihydrochloride
CAS Number869725-27-9
PubChem CID68745743
IUPAC Name(4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[(1R,2R)-2-ethoxy-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone;dihydrochloride
Molecular FormulaC30H42Cl2F3N5O2
Molecular Weight632.6
Topological Polar Surface Area61.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Heavy Atom Count42
Formal Charge0
Complexity872
SMILES
CCO[C@@H]1CC2=C([C@H]1N3CCN(C[C@@H]3C)C4(CCN(CC4)C(=O)C5=C(N=CN=C5C)C)C)C=CC(=C2)C(F)(F)F.Cl.Cl
InChI
InChI=1S/C30H40F3N5O2.2ClH/c1-6-40-25-16-22-15-23(30(31,32)33)7-8-24(22)27(25)38-14-13-37(17-19(38)2)29(5)9-11-36(12-10-29)28(39)26-20(3)34-18-35-21(26)4;;/h7-8,15,18-19,25,27H,6,9-14,16-17H2,1-5H3;2*1H/t19-,25+,27+;;/m0../s1
InChIKey
IXVIZEPNBCSFFE-XLXXGMJUSA-N
Chemical Structure
2D Structure
2D structure of INCB-9471 dihydrochloride
CAS: 869725-27-9
CID: 68745743
Formula: C30H42Cl2F3N5O2
MW: 632.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight632.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass631.2667655
Monoisotopic Mass631.2667655
Topological Polar Surface Area61.8 Ų
Heavy Atom Count42
Formal Charge0
Complexity872
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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