Details of the Drug

General Information of Drug (ID: DMMF0OP)

Drug Name
RO-4987655
Synonyms CH-4987655; RO-04927350; MEK inhibitors (solid tumor), Roche
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Discontinued in Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 565.3
Logarithm of the Partition Coefficient (xlogp) 3
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C20H19F3IN3O5
IUPAC Name
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(3-oxooxazinan-2-yl)methyl]benzamide
Canonical SMILES
C1CC(=O)N(OC1)CC2=CC(=C(C(=C2F)F)NC3=C(C=C(C=C3)I)F)C(=O)NOCCO
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)
InChIKey
FIMYFEGKMOCQKT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11548630
ChEBI ID
CHEMBL1614766
CAS Number
874101-00-5
UNII
I3733P75ML
DrugBank ID
DB12933
TTD ID
D09GHB
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
MAPK/ERK kinase kinase (MAP3K) TTROQ37 NOUNIPROTAC Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800028214)
2 MEK and the inhibitors: from bench to bedside. J Hematol Oncol. 2013; 6: 27.