RO-4987655

Search structure
Synonyms:
Status: Phase 1
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: I3733P75ML

Structure
InChI Key FIMYFEGKMOCQKT-UHFFFAOYSA-N
Smile O=C(NOCCO)c1cc(CN2OCCCC2=O)c(F)c(F)c1Nc1ccc(I)cc1F
InChI
InChI=1S/C20H19F3IN3O5/c21-14-9-12(24)3-4-15(14)25-19-13(20(30)26-31-7-5-28)8-11(17(22)18(19)23)10-27-16(29)2-1-6-32-27/h3-4,8-9,25,28H,1-2,5-7,10H2,(H,26,30)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H19F3IN3O5
Molecular Weight 565.29
AlogP 3.16
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 100.13
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 32.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Dual specificity mitogen-activated protein kinase kinase 1 inhibitor
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family CMGC protein kinase ERK subfamily
- 5.8 - - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE7 family
- 8.8 0.24-19 - -
Enzyme Transferase
- - - - 20.36
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - -62.55-4

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Neoplasms 1 D009369 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL1614766
DrugBank DB12933
FDA SRS I3733P75ML
Guide to Pharmacology 9910
PDB 3OR
PubChem 11548630
SureChEMBL SCHEMBL1562083
ZINC ZINC000043103796
CONTENTS