HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound NI4

Identifiers

  • Canonical SMILES: 
    CN(CCO)c1ccc(cc1)\C=C2/N=C(/C=C/c3ccccc3)N(C)C2=O
  • InChi: 
    InChI=1S/C22H23N3O2/c1-24(14-15-26)19-11-8-18(9-12-19)16-20-22(27)25(2)21(23-20)13-10-17-6-4-3-5-7-17/h3-13,16,26H,14-15H2,1-2H3/b13-10+,20-16-
  • InChiKey: 
    ZFOXSTQDZTYDAX-GHAMAFACSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

138667605

RNA-SM complexes

PDB code Deposition date Reference publication
8hze Jan. 9, 2023 Huang Kaiyi, Song Qianqian, Fang Mengyue, Yao Deqiang, Shen Xin, Xu Xiaochen, Chen Xianjun, Zhu Linyong, Yang Yi, Ren Aiming. . Structural basis of a small monomeric Clivia fluorogenic RNA with a large Stokes shift Nature Chemical Biology
8hze Jan. 9, 2023 Huang Kaiyi, Song Qianqian, Fang Mengyue, Yao Deqiang, Shen Xin, Xu Xiaochen, Chen Xianjun, Zhu Linyong, Yang Yi, Ren Aiming. . Structural basis of a small monomeric Clivia fluorogenic RNA with a large Stokes shift Nature Chemical Biology
8hzk Jan. 9, 2023 Huang Kaiyi, Song Qianqian, Fang Mengyue, Yao Deqiang, Shen Xin, Xu Xiaochen, Chen Xianjun, Zhu Linyong, Yang Yi, Ren Aiming. . Structural basis of a small monomeric Clivia fluorogenic RNA with a large Stokes shift Nature Chemical Biology
8hzk Jan. 9, 2023 Huang Kaiyi, Song Qianqian, Fang Mengyue, Yao Deqiang, Shen Xin, Xu Xiaochen, Chen Xianjun, Zhu Linyong, Yang Yi, Ren Aiming. . Structural basis of a small monomeric Clivia fluorogenic RNA with a large Stokes shift Nature Chemical Biology
8hzl Jan. 9, 2023 Huang Kaiyi, Song Qianqian, Fang Mengyue, Yao Deqiang, Shen Xin, Xu Xiaochen, Chen Xianjun, Zhu Linyong, Yang Yi, Ren Aiming. . Structural basis of a small monomeric Clivia fluorogenic RNA with a large Stokes shift Nature Chemical Biology
8hzl Jan. 9, 2023 Huang Kaiyi, Song Qianqian, Fang Mengyue, Yao Deqiang, Shen Xin, Xu Xiaochen, Chen Xianjun, Zhu Linyong, Yang Yi, Ren Aiming. . Structural basis of a small monomeric Clivia fluorogenic RNA with a large Stokes shift Nature Chemical Biology
8hzl Jan. 9, 2023 Huang Kaiyi, Song Qianqian, Fang Mengyue, Yao Deqiang, Shen Xin, Xu Xiaochen, Chen Xianjun, Zhu Linyong, Yang Yi, Ren Aiming. . Structural basis of a small monomeric Clivia fluorogenic RNA with a large Stokes shift Nature Chemical Biology
8hzl Jan. 9, 2023 Huang Kaiyi, Song Qianqian, Fang Mengyue, Yao Deqiang, Shen Xin, Xu Xiaochen, Chen Xianjun, Zhu Linyong, Yang Yi, Ren Aiming. . Structural basis of a small monomeric Clivia fluorogenic RNA with a large Stokes shift Nature Chemical Biology
8hzl Jan. 9, 2023 Huang Kaiyi, Song Qianqian, Fang Mengyue, Yao Deqiang, Shen Xin, Xu Xiaochen, Chen Xianjun, Zhu Linyong, Yang Yi, Ren Aiming. . Structural basis of a small monomeric Clivia fluorogenic RNA with a large Stokes shift Nature Chemical Biology
8hzl Jan. 9, 2023 Huang Kaiyi, Song Qianqian, Fang Mengyue, Yao Deqiang, Shen Xin, Xu Xiaochen, Chen Xianjun, Zhu Linyong, Yang Yi, Ren Aiming. . Structural basis of a small monomeric Clivia fluorogenic RNA with a large Stokes shift Nature Chemical Biology
8hzm Jan. 9, 2023 Huang Kaiyi, Song Qianqian, Fang Mengyue, Yao Deqiang, Shen Xin, Xu Xiaochen, Chen Xianjun, Zhu Linyong, Yang Yi, Ren Aiming. . Structural basis of a small monomeric Clivia fluorogenic RNA with a large Stokes shift Nature Chemical Biology
8hzm Jan. 9, 2023 Huang Kaiyi, Song Qianqian, Fang Mengyue, Yao Deqiang, Shen Xin, Xu Xiaochen, Chen Xianjun, Zhu Linyong, Yang Yi, Ren Aiming. . Structural basis of a small monomeric Clivia fluorogenic RNA with a large Stokes shift Nature Chemical Biology

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 361.18 g/mol
HBA 4
HBD 1
HBA + HBD
AlogP 3.04
TPSA 56.14
RB 6

Radar chart