Ligand id: 805

Name: aplaviroc

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 10
Topological polar surface area 119.41
Molecular weight 577.32
XLogP 6.12
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

1. Currier J, Lazzarin A, Sloan L, Clumeck N, Slims J, McCarty D, Steel H, Kleim JP, Bonny T, Millard J et al.. (2008)
Antiviral activity and safety of aplaviroc with lamivudine/zidovudine in HIV-infected, therapy-naive patients: the ASCENT (CCR102881) study.
Antivir. Ther. (Lond.), 13 (2): 297-306. [PMID:18505181]
2. 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]
3. Nichols WG, Steel HM, Bonny T, Adkison K, Curtis L, Millard J, Kabeya K, Clumeck N. (2008)
Hepatotoxicity observed in clinical trials of aplaviroc (GW873140).
Antimicrob. Agents Chemother., 52 (3): 858-65. [PMID:18070967]