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CCR1 antagonist 13

CAT: 0804-HY-124668ASize: 1 EachDry Ice: NoHazardous: No
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Description
CCR1 antagonist 13 is a selective CCR1 small molecule antagonist[1].
CAS Number
868408-20-2
UNSPSC
12352101
Target
CCR
Related Pathways
GPCR/G Protein; Immunology/Inflammation
Field of Research
Others
Smiles
CC(NC(C=C(C(OC)=C1)Cl)=C1/C=C/C(N(CC2COC3)CC3N2CC4=CC=C(C=C4)F)=O)=O
Molecular Formula
C25H27ClFN3O4
Molecular Weight
487.95
References & Citations
[1]Richard H, et al. Bridged piperazine and piperidine derivatives as ccri antagonists. WO2005103054. Novartis Pharma Gmbh. 2005-04-25.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
CCR1

Chemical Information

N-(5-Chloro-2-{(E)-3-[9-(4-fluorobenzyl)-3-oxa-7,9-diazabicyclo[3.3.1]non-7-yl]-3-oxopropenyl}-4-methoxyphenyl)-acetamide
CAS Number868408-20-2
PubChem CID58946889
IUPAC NameN-[5-chloro-2-[(E)-3-[9-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]acetamide
Molecular FormulaC25H27ClFN3O4
Molecular Weight487.9
XLogP2.7
Topological Polar Surface Area71.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count34
Formal Charge0
Complexity734
SMILES
CC(=O)NC1=CC(=C(C=C1/C=C/C(=O)N2CC3COCC(C2)N3CC4=CC=C(C=C4)F)OC)Cl
InChI
InChI=1S/C25H27ClFN3O4/c1-16(31)28-23-10-22(26)24(33-2)9-18(23)5-8-25(32)29-12-20-14-34-15-21(13-29)30(20)11-17-3-6-19(27)7-4-17/h3-10,20-21H,11-15H2,1-2H3,(H,28,31)/b8-5+
InChIKey
XKLXSHKFDPEOPK-VMPITWQZSA-N
Chemical Structure
2D Structure
2D structure of N-(5-Chloro-2-{(E)-3-[9-(4-fluorobenzyl)-3-oxa-7,9-diazabicyclo[3.3.1]non-7-yl]-3-oxopropenyl}-4-methoxyphenyl)-acetamide
CAS: 868408-20-2
CID: 58946889
Formula: C25H27ClFN3O4
MW: 487.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight487.9
XLogP32.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass487.1674122
Monoisotopic Mass487.1674122
Topological Polar Surface Area71.1 Ų
Heavy Atom Count34
Formal Charge0
Complexity734
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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