PINOMETOSTAT

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Synonyms
Status
Molecule Category Free-form
UNII 8V9YR09EF3

Structure

InChI Key LXFOLMYKSYSZQS-LURJZOHASA-N
Smiles CC(C)N(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@H]1C[C@@H](CCc2nc3cc(C(C)(C)C)ccc3[nH]2)C1
InChI
InChI=1S/C30H42N8O3/c1-16(2)37(13-22-25(39)26(40)29(41-22)38-15-34-24-27(31)32-14-33-28(24)38)19-10-17(11-19)6-9-23-35-20-8-7-18(30(3,4)5)12-21(20)36-23/h7-8,12,14-17,19,22,25-26,29,39-40H,6,9-11,13H2,1-5H3,(H,35,36)(H2,31,32,33)/t17-,19+,22-,25-,26-,29-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H42N8O3
Molecular Weight 562.72
AlogP 3.32
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 151.23
Molecular species BASE
Aromatic Rings 4.0
Heavy Atoms 41.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Epigenetic regulator Writer Protein methyltransferase
- 3-52 - 0.012-0.08 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 3-52 - 0.012-0.08 -

Cross References

Resources Reference
ChEMBL CHEMBL3414626
DrugBank DB12920
FDA SRS 8V9YR09EF3
Guide to Pharmacology 7019
PDB EP6
SureChEMBL SCHEMBL10248515
ZINC ZINC000168212088
CONTENTS