RO-5045337

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Synonyms
Status
Molecule Category Free-form
UNII Q8MI0X869M
EPA CompTox DTXSID60240182

Structure

InChI Key QBGKPEROWUKSBK-QPPIDDCLSA-N
Smiles CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCS(C)(=O)=O)CC1
InChI
InChI=1S/C38H48Cl2N4O4S/c1-8-48-33-26-29(36(2,3)4)14-19-32(33)34-41-37(5,27-10-15-30(39)16-11-27)38(6,28-12-17-31(40)18-13-28)44(34)35(45)43-23-21-42(22-24-43)20-9-25-49(7,46)47/h10-19,26H,8-9,20-25H2,1-7H3/t37-,38+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H48Cl2N4O4S
Molecular Weight 727.8
AlogP 7.75
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 9.0
Polar Surface Area 82.52
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 49.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Other nuclear protein
- 18-18 2.9-10.7 - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 18-581 2.9-220 - -

Cross References

Resources Reference
ChEMBL CHEMBL2386346
DrugBank DB14793
FDA SRS Q8MI0X869M
Guide to Pharmacology 9599
PDB 1F0
PubChem 57406853
SureChEMBL SCHEMBL12704861
ZINC ZINC000096270381
CONTENTS