Compound YB3

Identifiers

Canonical SMILES:

CN1CCN(CC1)c2ccc3nc(ncc3c2)c4cn5cc(C)nc5c(F)c4

InChi:

InChI=1S/C21H21FN6/c1-14-12-28-13-16(10-18(22)21(28)24-14)20-23-11-15-9-17(3-4-19(15)25-20)27-7-5-26(2)6-8-27/h3-4,9-13H,5-8H2,1-2H3

InChiKey:
```
BAUHPLMKUXWNJQ-UHFFFAOYSA-N
```

SMARTS:

[#6]-[#7]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6]2:[#7]:[#6](:[#7]:[#6]:[#6]:2:[#6]:1)-[#6]1:[#6]:[#7]2:[#6]:[#6](-[#6]):[#7]:[#6]:2:[#6](-[#9]):[#6]:1

Chemistry rules

Lipinski's RO5	Veber	Pfizer's 3/75

External links

138958586

YB3

RNA-SM complexes

PDB code	Deposition date	Reference publication
8r8p	Nov. 29, 2023	Malard Florian, Wolter Antje C, Marquevielle Julien, Morvan Estelle, Ecoutin Agathe, Rüdisser Simon H, Allain Frédéric H T, Campagne Sebastien. 2024. The diversity of splicing modifiers acting on A-1 bulged 5′-splice sites reveals rules for rational drug design Nucleic Acids Research

Physicochemical filters

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	-

	Descriptor	Lipinski's RO5	Veber	Pfizer's 3/75
Compliance
MW	376.18 g/mol
HBA	5
HBD	0
HBA + HBD
AlogP	3.14
TPSA	49.56
RB	2

HARIBOSS

Compound YB3

Identifiers

Chemistry rules

External links

RNA-SM complexes

Physicochemical filters

Radar chart