CX-5461

Search structure
Synonyms:
Status: Phase 1
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 3R4C5YLB9I

Structure
InChI Key XGPBJCHFROADCK-UHFFFAOYSA-N
Smile Cc1cnc(CNC(=O)c2c(=O)c3ccc(N4CCCN(C)CC4)nc3n3c2sc2ccccc23)cn1
InChI
InChI=1S/C27H27N7O2S/c1-17-14-29-18(15-28-17)16-30-26(36)23-24(35)19-8-9-22(33-11-5-10-32(2)12-13-33)31-25(19)34-20-6-3-4-7-21(20)37-27(23)34/h3-4,6-9,14-15H,5,10-13,16H2,1-2H3,(H,30,36)

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H27N7O2S
Molecular Weight 513.63
AlogP 3.23
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 95.73
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 37.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- - - - 7.409
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - -1.58-20.92

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Neoplasms 1 D009369 ClinicalTrials
Prostatic Neoplasms, Castration-Resistant 1 D064129 ClinicalTrials

Cross References

Resources Reference
ChEBI 156287
ChEMBL CHEMBL4303309
EPA CompTox DTXSID20150591
FDA SRS 3R4C5YLB9I
SureChEMBL SCHEMBL12254622
ZINC ZINC000100015134
CONTENTS