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Tak-220

CAS No.:
333994-00-6
Catalog Number:
AG00C6LN
Molecular Formula:
C31H41ClN4O3
Molecular Weight:
553.1352
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1mg
99%
1 week
United States
$307
- +
5mg
99%
1 week
United States
$640
- +
10mg
99%
1 week
United States
$890
- +
50mg
99%
1 week
United States
$2557
- +
100mg
99%
1 week
United States
$3557
- +
Product Description
Catalog Number:
AG00C6LN
Chemical Name:
Tak-220
CAS Number:
333994-00-6
Molecular Formula:
C31H41ClN4O3
Molecular Weight:
553.1352
MDL Number:
MFCD28502079
IUPAC Name:
1-acetyl-N-[3-[4-[(4-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide
InChI:
InChI=1S/C31H41ClN4O3/c1-22-4-9-28(21-29(22)32)36(31(39)27-12-18-35(19-13-27)23(2)37)15-3-14-34-16-10-25(11-17-34)20-24-5-7-26(8-6-24)30(33)38/h4-9,21,25,27H,3,10-20H2,1-2H3,(H2,33,38)
InChI Key:
ASSJTMUEFHUKMJ-UHFFFAOYSA-N
SMILES:
CC(=O)N1CCC(CC1)C(=O)N(c1ccc(c(c1)Cl)C)CCCN1CCC(CC1)Cc1ccc(cc1)C(=O)N
UNII:
928QIN0R16
Properties
Complexity:
817  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
552.287g/mol
Formal Charge:
0
Heavy Atom Count:
39  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
553.144g/mol
Monoisotopic Mass:
552.287g/mol
Rotatable Bond Count:
9  
Topological Polar Surface Area:
87A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2  
Literature
Title Journal
Design, synthesis, and biological activity of novel 1,4-disubstituted piperidine/piperazine derivatives as CCR5 antagonist-based HIV-1 entry inhibitors. Bioorganic & medicinal chemistry letters 20120501
Molecular interactions of CCR5 with major classes of small-molecule anti-HIV CCR5 antagonists. Molecular pharmacology 20080301
Isolation and characterization of human immunodeficiency virus type 1 resistant to the small-molecule CCR5 antagonist TAK-652. Antimicrobial agents and chemotherapy 20070201
Discovery of a piperidine-4-carboxamide CCR5 antagonist (TAK-220) with highly potent Anti-HIV-1 activity. Journal of medicinal chemistry 20060504
Highly potent inhibition of human immunodeficiency virus type 1 replication by TAK-220, an orally bioavailable small-molecule CCR5 antagonist. Antimicrobial agents and chemotherapy 20050801
Properties