Compound 7MB

Canonical SMILES:

CN1C(=O)N[C@H]2[C@@H]3NC(=O)c4ccc(Br)n4[C@@H]3C[C@@]12O

InChi:

InChI=1S/C12H13BrN4O3/c1-16-11(19)15-9-8-6(4-12(9,16)20)17-5(10(18)14-8)2-3-7(17)13/h2-3,6,8-9,20H,4H2,1H3,(H,14,18)(H,15,19)/t6-,8-,9+,12+/m1/s1

SMARTS:

[#6]-[#7]1-[#6](=[#8])-[#7]-[#6@H]2-[#6@@H]3-[#7]-[#6](=[#8])-[#6]4:[#6]:[#6]:[#6](-[#35]):[#7]:4-[#6@@H]-3-[#6]-[#6@@]-1-2-[#8]

Lipinski's RO5	Veber	Pfizer's 3/75

PDB code	Deposition date	Reference publication
5mei	Nov. 15, 2016	McClary Brandon, Zinshteyn Boris, Meyer Mélanie, Jouanneau Morgan, Pellegrino Simone, Yusupova Gulnara, Schuller Anthony, Reyes Jeremy Chris P., Lu Junyan, Guo Zufeng, Ayinde Safiat, Luo Cheng, Dang Yongjun, Romo Daniel, Yusupov Marat, Green Rachel, Liu Jun O.. 2017. Inhibition of Eukaryotic Translation by the Antitumor Natural Product Agelastatin A Cell Chemical Biology
5mei	Nov. 15, 2016	McClary Brandon, Zinshteyn Boris, Meyer Mélanie, Jouanneau Morgan, Pellegrino Simone, Yusupova Gulnara, Schuller Anthony, Reyes Jeremy Chris P., Lu Junyan, Guo Zufeng, Ayinde Safiat, Luo Cheng, Dang Yongjun, Romo Daniel, Yusupov Marat, Green Rachel, Liu Jun O.. 2017. Inhibition of Eukaryotic Translation by the Antitumor Natural Product Agelastatin A Cell Chemical Biology

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	-

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