Structure

InChI Key UQRICAQPWZSJNF-UHFFFAOYSA-N
Smile Br.CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChI
InChI=1S/C34H44N4O4.BrH/c1-5-38(29-10-14-41-15-11-29)32-20-28(27-8-6-26(7-9-27)22-37-12-16-42-17-13-37)19-30(25(32)4)33(39)35-21-31-23(2)18-24(3)36-34(31)40;/h6-9,18-20,29H,5,10-17,21-22H2,1-4H3,(H,35,39)(H,36,40);1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H45BrN4O4
Molecular Weight 653.66
AlogP 4.73
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 86.9
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 42.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Histone-lysine N-methyltransferase EZH2 inhibitor

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Sarcoma 4 D012509 FDA
Small Cell Lung Carcinoma 1 D055752 ClinicalTrials
Prostatic Neoplasms, Castration-Resistant 1 D064129 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL4594260
FDA SRS 6P89T5M073
PubChem 71761627
SureChEMBL SCHEMBL15313373