PULRODEMSTAT BESILATE

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Synonyms
Status
Molecule Category Free-form
UNII LH20W7B0Q8

Structure

InChI Key AWZCBGWZNHQCIZ-UHFFFAOYSA-N
Smiles COc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(N)CC3)n(C)c2=O)cc1F.O=S(=O)(O)c1ccccc1
InChI
InChI=1S/C24H23F2N5O2.C6H6O3S/c1-30-23(32)21(14-5-6-20(33-2)19(26)11-14)22(15-3-4-16(13-27)18(25)12-15)29-24(30)31-9-7-17(28)8-10-31;7-10(8,9)6-4-2-1-3-5-6/h3-6,11-12,17H,7-10,28H2,1-2H3;1-5H,(H,7,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H29F2N5O5S
Molecular Weight 609.66
AlogP 3.2
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 97.17
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 33.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Epigenetic regulator Eraser Lysine demethylase Lysine-specific demethylase
3-6 0.3-7 - - -
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- - - - 59
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
2-6 0.3-7 - - 59

Cross References

Resources Reference
ChEMBL CHEMBL4650360
FDA SRS LH20W7B0Q8
CONTENTS