Ligand id: 4590

Name: draflazine

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 12
Topological polar surface area 104.69
Molecular weight 603.2
XLogP 5.75
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

1. Daniels G, Ballif BA, Helias V, Saison C, Grimsley S, Mannessier L, Hustinx H, Lee E, Cartron JP, Peyrard T et al.. (2015)
Lack of the nucleoside transporter ENT1 results in the Augustine-null blood type and ectopic mineralization.
Blood, 125 (23): 3651-4. [PMID:25896650]
2. Hammond JR. (2000)
Interaction of a series of draflazine analogues with equilibrative nucleoside transporters: species differences and transporter subtype selectivity.
Naunyn Schmiedebergs Arch. Pharmacol., 361 (4): 373-82. [PMID:10763851]
3. Hammond JR, Archer RG. (2004)
Interaction of the novel adenosine uptake inhibitor 3-[1-(6,7-diethoxy-2-morpholinoquinazolin-4-yl)piperidin-4-yl]-1,6-dimethyl-2,4(1H,3H)-quinazolinedione hydrochloride (KF24345) with the es and ei subtypes of equilibrative nucleoside transporters.
J. Pharmacol. Exp. Ther., 308 (3): 1083-93. [PMID:14634039]
4. Sundaram M, Yao SY, Ng AM, Griffiths M, Cass CE, Baldwin SA, Young JD. (1998)
Chimeric constructs between human and rat equilibrative nucleoside transporters (hENT1 and rENT1) reveal hENT1 structural domains interacting with coronary vasoactive drugs.
J. Biol. Chem., 273 (34): 21519-25. [PMID:9705281]
5. Warraich S, Bone DB, Quinonez D, Ii H, Choi DS, Holdsworth DW, Drangova M, Dixon SJ, S├ęguin CA, Hammond JR. (2013)
Loss of equilibrative nucleoside transporter 1 in mice leads to progressive ectopic mineralization of spinal tissues resembling diffuse idiopathic skeletal hyperostosis in humans.
J. Bone Miner. Res., 28 (5): 1135-49. [PMID:23184610]
6. Yao SY, Ng AM, Cass CE, Baldwin SA, Young JD. (2011)
Nucleobase transport by human equilibrative nucleoside transporter 1 (hENT1).
J. Biol. Chem., 286 (37): 32552-62. [PMID:21795683]