plerixafor

Ligand id: 844

Name: plerixafor

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 6
Rotatable bonds 4
Topological polar surface area 78.66
Molecular weight 502.45
XLogP 0.58
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

References
1. Fricker SP, Anastassov V, Cox J, Darkes MC, Grujic O, Idzan SR, Labrecque J, Lau G, Mosi RM, Nelson KL et al.. (2006)
Characterization of the molecular pharmacology of AMD3100: a specific antagonist of the G-protein coupled chemokine receptor, CXCR4.
Biochem. Pharmacol.72 (5): 588-96. [PMID:16815309]
2. Gravel S, Malouf C, Boulais PE, Berchiche YA, Oishi S, Fujii N, Leduc R, Sinnett D, Heveker N. (2010)
The peptidomimetic CXCR4 antagonist TC14012 recruits {beta}-arrestin to CXCR7 roles of receptor domains.
J Biol Chem,  [Epub ahead of print]. [PMID:20956518]
3. Hatse S, Princen K, Bridger G, De Clercq E, Schols D. (2002)
Chemokine receptor inhibition by AMD3100 is strictly confined to CXCR4.
FEBS Lett.527 (1-3): 255-62. [PMID:12220670]
4. Kalatskaya I, Berchiche YA, Gravel S, Limberg BJ, Rosenbaum JS, Heveker N. (2009)
AMD3100 is a CXCR7 ligand with allosteric agonist properties.
Mol. Pharmacol.75 (5): 1240-7. [PMID:19255243]
5. Zhang WB, Navenot JM, Haribabu B, Tamamura H, Hiramatu K, Omagari A, Pei G, Manfredi JP, Fujii N, Broach JR, Peiper SC. (2002)
A point mutation that confers constitutive activity to CXCR4 reveals that T140 is an inverse agonist and that AMD3100 and ALX40-4C are weak partial agonists.
J Biol Chem277: 24515-24521. [PMID:11923301]