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VCH-286

CAT: 0931-T29100-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T29100-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
891824-47-8
Target
Others, CCR, HIV Protease
Related Pathways
Proteases/Proteasome, Immunology/Inflammation, GPCR/G Protein, Microbiology/Virology, Others
Bioactivity
VCH-286 is a C-C chemokine receptor type 5 (CCR5) receptor antagonist.
Smiles
C(C)(C)N1[C@@]2(C[C@@]3(N(CC[C@H](NC(=O)C4CCC(F)(F)CC4)C5=CC=CC=C5)[C@](C2)(CC3)[H])[H])CN(CC6CCOCC6)C1=O
Molecular Formula
C34H50F2N4O3
Molecular Weight
600.78
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Ndx9EX5ATP
CAS Number891824-47-8
PubChem CID124582705
IUPAC Name4,4-difluoro-N-[(1S)-3-[(1R,5S)-1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide
Molecular FormulaC34H50F2N4O3
Molecular Weight600.8
XLogP5
Topological Polar Surface Area65.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Heavy Atom Count43
Formal Charge0
Complexity959
SMILES
CC(C)N1C(=O)N(CC12C[C@H]3CC[C@@H](C2)N3CC[C@@H](C4=CC=CC=C4)NC(=O)C5CCC(CC5)(F)F)CC6CCOCC6
InChI
InChI=1S/C34H50F2N4O3/c1-24(2)40-32(42)38(22-25-13-18-43-19-14-25)23-33(40)20-28-8-9-29(21-33)39(28)17-12-30(26-6-4-3-5-7-26)37-31(41)27-10-15-34(35,36)16-11-27/h3-7,24-25,27-30H,8-23H2,1-2H3,(H,37,41)/t28-,29+,30-,33?/m0/s1
InChIKey
YZGXEGUSPLSQOJ-VUQZBIHUSA-N
Chemical Structure
2D Structure
2D structure of Ndx9EX5ATP
CAS: 891824-47-8
CID: 124582705
Formula: C34H50F2N4O3
MW: 600.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight600.8
XLogP35
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass600.38509779
Monoisotopic Mass600.38509779
Topological Polar Surface Area65.1 Ų
Heavy Atom Count43
Formal Charge0
Complexity959
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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MBS5778758VCH-286
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A12374-5VCH-916 5mg
A12374-25VCH-916 25mg
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A12374-100VCH-916 100mg
A12374-2VCH-916 2mg

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