Compound ULR

Identifiers

Canonical SMILES:

CC[C@H]1CN(CCN1)c2ccc(c(F)c2)C(=O)Nc3cn4cc(C)nc4cn3

InChi:

InChI=1S/C20H23FN6O/c1-3-14-11-26(7-6-22-14)15-4-5-16(17(21)8-15)20(28)25-18-12-27-10-13(2)24-19(27)9-23-18/h4-5,8-10,12,14,22H,3,6-7,11H2,1-2H3,(H,25,28)/t14-/m0/s1

InChiKey:
```
FWJHZBXJJJTEFO-AWEZNQCLSA-N
```

SMARTS:

[#6]-[#6]-[#6@H]1-[#6]-[#7](-[#6]-[#6]-[#7]-1)-[#6]1:[#6]:[#6]:[#6](:[#6](-[#9]):[#6]:1)-[#6](=[#8])-[#7]-[#6]1:[#6]:[#7]2:[#6]:[#6](-[#6]):[#7]:[#6]:2:[#6]:[#7]:1

Chemistry rules

Lipinski's RO5	Veber	Pfizer's 3/75

External links

118609705

CHEMBL4075534 PDB Logo

ULR

RNA-SM complexes

PDB code	Deposition date	Reference publication
8cf2	Feb. 2, 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	382.19 g/mol
HBA	5
HBD	2
HBA + HBD
AlogP	2.62
TPSA	74.56
RB	4

HARIBOSS

Compound ULR

Identifiers

Chemistry rules

External links

RNA-SM complexes

Physicochemical filters

Radar chart