Details of the Drug

General Information of Drug (ID: DM3U9BY)

Drug Name
RO-5126766
Synonyms VS-6766; CH-5126766; Dual Raf/MEK protein kinase inhibitor (cancer), Roche
Indication
Disease Entry ICD 11 Status REF
Non-small-cell lung cancer 2C25 Phase 2 [1]
Ovarian cancer 2C73 Phase 2 [1]
Solid tumour/cancer 2A00-2F9Z Phase 1 [2]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 471.5
Logarithm of the Partition Coefficient (xlogp) 2
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C21H18FN5O5S
IUPAC Name
3-[[3-fluoro-2-(methylsulfamoylamino)pyridin-4-yl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one
Canonical SMILES
CC1=C(C(=O)OC2=C1C=CC(=C2)OC3=NC=CC=N3)CC4=C(C(=NC=C4)NS(=O)(=O)NC)F
InChI
InChI=1S/C21H18FN5O5S/c1-12-15-5-4-14(31-21-25-7-3-8-26-21)11-17(15)32-20(28)16(12)10-13-6-9-24-19(18(13)22)27-33(29,30)23-2/h3-9,11,23H,10H2,1-2H3,(H,24,27)
InChIKey
LMMJFBMMJUMSJS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
16719221
ChEBI ID
CHEMBL3264002
CAS Number
946128-88-7
UNII
D0D4252V97
DrugBank ID
DB15254
TTD ID
D0M6BD
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD 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 [3]
Serine/threonine-protein kinase Raf (RAF) TTQ9K3Y ARAF_HUMAN ; BRAF_HUMAN ; RAF1_HUMAN Modulator [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 ClinicalTrials.gov (NCT04625270) A Study of VS-6766 v. VS-6766 + Defactinib in Recurrent Low-Grade Serous Ovarian Cancer With and Without a KRAS Mutation. U.S. National Institutes of Health.
2 ClinicalTrials.gov (NCT02407509) Phase I Trial of RO5126766. U.S. National Institutes of Health.
3 The dual RAF/MEK inhibitor CH5126766/RO5126766 may be a potential therapy for RAS-mutated tumor cells.PLoS One.2014 Nov 25;9(11):e113217.