Compound Y59

Identifiers

Canonical SMILES:
```
Cc1cn2nc(cc(C)c2n1)C3=CC(=O)[n]4cc(ccc4N3)N5CCNC6(CC6)C5
```
SMILES not interpretable. The PDB SMILES could not be interpreted by RDKit; chemical descriptors were computed from the InChI instead.

InChi:

InChI=1S/C22H24N7O/c1-14-9-18(26-29-11-15(2)24-21(14)29)17-10-20(30)28-12-16(3-4-19(28)25-17)27-8-7-23-22(13-27)5-6-22/h3-4,9-12,23H,5-8,13H2,1-2H3,(H,25,30)

InChiKey:
```
WUBACWPUEMOWBL-UHFFFAOYSA-N
```

SMARTS:

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

Chemistry rules InChI-derived. The PDB SMILES could not be interpreted by RDKit, the chemical descriptors on this page were computed from the compound's InChI instead.

Lipinski's RO5	Veber	Pfizer's 3/75

External links

Y59

RNA-SM complexes

PDB code	Deposition date	Reference publication
8r62	Nov. 20, 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 InChI-derived. The PDB SMILES could not be interpreted by RDKit, the chemical descriptors on this page were computed from the compound's InChI instead.

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	402.20 g/mol
HBA	4
HBD	1
HBA + HBD
AlogP	1.22
TPSA	84.45
RB	2

Radar chart InChI-derived. The PDB SMILES could not be interpreted by RDKit, the chemical descriptors on this page were computed from the compound's InChI instead.