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Aplaviroc

CAT: 0127-BUP04718-04Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP04718-04Size:50 mg
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CAS Number
461443-59-4
Synonyms
GSK 873140, GW 873140, AK 602, ONO-4128
Purity
=95%
Smiles
C(CCC)N1C2(C(=O)N[C@]([C@H](O)C3CCCCC3)(C1=O)[H])CCN(CC4=CC=C(OC5=CC=C(C(O)=O)C=C5)C=C4)CC2

Chemical Information

Aplaviroc

A spiro-diketo-piperazine; a potent noncompetitive allosteric antagonist of the CCR5 receptor with concomitantly potent antiviral effects for HIV-1.

CAS Number461443-59-4
PubChem CID3001322
IUPAC Name4-[4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid
Molecular FormulaC33H43N3O6
Molecular Weight577.7
XLogP3.1
Topological Polar Surface Area119
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count10
Heavy Atom Count42
Formal Charge0
Complexity915
SMILES
CCCCN1C(=O)[C@H](NC(=O)C12CCN(CC2)CC3=CC=C(C=C3)OC4=CC=C(C=C4)C(=O)O)[C@@H](C5CCCCC5)O
InChI
InChI=1S/C33H43N3O6/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-32(41)33(36)17-20-35(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)31(39)40/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,41)(H,39,40)/t28-,29-/m1/s1
InChIKey
GWNOTCOIYUNTQP-FQLXRVMXSA-N
Chemical Structure
2D Structure
2D structure of Aplaviroc
CAS: 461443-59-4
CID: 3001322
Formula: C33H43N3O6
MW: 577.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight577.7
XLogP33.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count10
Exact Mass577.31518610
Monoisotopic Mass577.31518610
Topological Polar Surface Area119 Ų
Heavy Atom Count42
Formal Charge0
Complexity915
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
GTR19204025-01Aplaviroc
LTA02363-01Aplaviroc hydrochloride
HY-17450A-01Aplaviroc (hydrochloride)
A13471-50Aplaviroc 50mg
A13471-25Aplaviroc 25mg
A13471-10Aplaviroc 10mg
A13471-5Aplaviroc 5mg
A13471-1Aplaviroc 1mg
A13471-100Aplaviroc 100mg

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