Compound Y53

Identifiers

Canonical SMILES:

CC1(C)CC(CC(C)(C)N1)Oc2ccc(nn2)c3ccc(cc3O)c4c[nH]nc4

InChi:

InChI=1S/C22H27N5O2/c1-21(2)10-16(11-22(3,4)27-21)29-20-8-7-18(25-26-20)17-6-5-14(9-19(17)28)15-12-23-24-13-15/h5-9,12-13,16,27-28H,10-11H2,1-4H3,(H,23,24)

InChiKey:
```
STWTUEAWRAIWJG-UHFFFAOYSA-N
```

SMARTS:

[#6]-[#6]1(-[#6])-[#6]-[#6](-[#6]-[#6](-[#6])(-[#6])-[#7]-1)-[#8]-[#6]1:[#6]:[#6]:[#6](:[#7]:[#7]:1)-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1-[#8])-[#6]1:[#6]:[#7]:[#7]:[#6]:1

Chemistry rules

Lipinski's RO5	Veber	Pfizer's 3/75

External links

135565042

CHEMBL4290141 PDB Logo

Y53

DB14918

RNA-SM complexes

PDB code	Deposition date	Reference publication
8r63	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

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	393.22 g/mol
HBA	6
HBD	3
HBA + HBD
AlogP	3.93
TPSA	95.95
RB	4

HARIBOSS

Compound Y53

Identifiers

Chemistry rules

External links

RNA-SM complexes

Physicochemical filters

Radar chart