Ligand id: 783

Name: TAK-779

Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 38.33
Molecular weight 495.3
XLogP 6.19
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

1. Baba M, Nishimura O, Kanzaki N, Okamoto M, Sawada H, Iizawa Y, Shiraishi M, Aramaki Y, Okonogi K, Ogawa Y et al.. (1999)
A small-molecule, nonpeptide CCR5 antagonist with highly potent and selective anti-HIV-1 activity.
Proc. Natl. Acad. Sci. U.S.A., 96 (10): 5698-703. [PMID:10318947]
2. Berkhout TA, Blaney FE, Bridges AM, Cooper DG, Forbes IT, Gribble AD, Groot PH, Hardy A, Ife RJ, Kaur R et al.. (2003)
CCR2: characterization of the antagonist binding site from a combined receptor modeling/mutagenesis approach.
J. Med. Chem., 46 (19): 4070-86. [PMID:12954060]
3. Maeda K, Das D, Ogata-Aoki H, Nakata H, Miyakawa T, Tojo Y, Norman R, Takaoka Y, Ding J, Arnold GF, Arnold E, Mitsuya H. (2006)
Structural and molecular interactions of CCR5 inhibitors with CCR5.
J Biol Chem, 281: 12688-12698. [PMID:16476734]