Compound TEP

IUPAC name:

1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione

InChi:

InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)

SMARTS:

[#6]-[#7]1:[#6](=[#8]):[#7](-[#6]):[#6]2:[#7]:[#6]:[#7]:[#6]:2:[#6]:1=[#8]

Lipinski's RO5	Veber	Pfizer's 3/75

PDB code	Deposition date	Reference publication
1eht	March 20, 1997	Zimmermann Grant R., Jenison Robert D., Wick Catherine L., Simorre Jean-Pierre, Pardi Arthur. 1997. Interlocking structural motifs mediate molecular discrimination by a theophylline-binding RNA Nature Structural Biology
1o15	Oct. 21, 2002	Clore G. Marius, Kuszewski John. 2003. Improving the Accuracy of NMR Structures of RNA by Means of Conformational Database Potentials of Mean Force as Assessed by Complete Dipolar Coupling Cross-Validation Journal of the American Chemical Society
8d28	May 28, 2022	Menichelli Elena, Lam Bianca J., Wang Yu, Wang Vivian S., Shaffer Jennifer, Tjhung Katrina F., Bursulaya Badry, Nguyen Truc Ngoc, Vo Todd, Alper Phillip B, McAllister Christopher S, Jones David H., Spraggon Glen, Michellys Pierre-Yves, Joslin John, Joyce Gerald F., Rogers Jeff. 2022. Discovery of small molecules that target a tertiary-structured RNA Proceedings of the National Academy of Sciences
8d28	May 28, 2022	Menichelli Elena, Lam Bianca J., Wang Yu, Wang Vivian S., Shaffer Jennifer, Tjhung Katrina F., Bursulaya Badry, Nguyen Truc Ngoc, Vo Todd, Alper Phillip B, McAllister Christopher S, Jones David H., Spraggon Glen, Michellys Pierre-Yves, Joslin John, Joyce Gerald F., Rogers Jeff. 2022. Discovery of small molecules that target a tertiary-structured RNA Proceedings of the National Academy of Sciences

Descriptor	Lipinski's RO5	Veber	Pfizer's 3/75
MW	≤ 500 g/mol	-	-
AlogP	≤ 5	-	≤ 3
HBA	≤ 10	-	-
HBD	≤ 5	-	-
(HBA + HBD)	-	≤ 12	-
TPSA	-	≤ 140 Å²	≥ 75 Å²
RB	-	≤ 10	-

HARIBOSS