Compound CTI

Canonical SMILES:

COc1ccc2c3ccc4cc5OCOc5cc4c3[n+](C)cc2c1OC

IUPAC name:

1,2-dimethoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium

InChi:

InChI=1S/C21H18NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-10H,11H2,1-3H3/q+1

SMARTS:

[#6]-[#8]-[#6]1:[#6]:[#6]:[#6]2:[#6]3:[#6]:[#6]:[#6]4:[#6]:[#6]5-[#8]-[#6]-[#8]-[#6]:5:[#6]:[#6]:4:[#6]:3:[#7+](-[#6]):[#6]:[#6]:2:[#6]:1-[#8]-[#6]

Lipinski's RO5	Veber	Pfizer's 3/75

PDB code	Deposition date	Reference publication
8uiw	Oct. 10, 2023	Krochmal Daniel, Roman Christina, Lewicka Anna, Shao Yaming, Piccirilli Joseph A.. 2024. Structural basis for promiscuity in ligand recognition by yjdF riboswitch Cell Discovery
8uiw	Oct. 10, 2023	Krochmal Daniel, Roman Christina, Lewicka Anna, Shao Yaming, Piccirilli Joseph A.. 2024. Structural basis for promiscuity in ligand recognition by yjdF riboswitch Cell Discovery
9ec4	Nov. 13, 2024	Spradlin Savannah F, Dickerson Kyle A, Batey Robert T. 2025. Structural and functional clues challenge the hypothesis that the yjdF riboswitch is natively regulated through broad recognition of azaaromatic compounds Nucleic Acids Research
9ec4	Nov. 13, 2024	Spradlin Savannah F, Dickerson Kyle A, Batey Robert T. 2025. Structural and functional clues challenge the hypothesis that the yjdF riboswitch is natively regulated through broad recognition of azaaromatic compounds Nucleic Acids Research

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