Details of the Drug

General Information of Drug (ID: DMXA6B3)

Drug Name
RO-4929097
Synonyms
RO4929097; 847925-91-1; Ro 4929097; UNII-KK8645V7LE; KK8645V7LE; RG-4733; N1-[(7S)-6,7-dihydro-6-oxo-5H-dibenz[b,d]azepin-7-yl]-2,2-dimethyl-N3-(2,2,3,3,3-pentafluoropropyl)propanediamide; n1-((7s)-6,7-dihydro-6-oxo-5h-dibenz(b,d)azepin-7-yl)-2,2-dimethyl-n3-(2,2,3,3,3-pentafluoropropyl)propanediamide; OJPLJFIFUQPSJR-INIZCTEOSA-N; cc-19; MLS006011071; SCHEMBL1376366; GTPL7338; CHEBI:86474; DTXSID20233833; C22H20F5N3O3; MolPort-016-633-243; BCPP000088; EX-A1750; ZINC43208642; ABP000966; s1575; AKOS027250816
Indication
Disease Entry ICD 11 Status REF
Breast cancer 2C60-2C65 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 469.4
Logarithm of the Partition Coefficient (xlogp) 4.6
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C22H20F5N3O3
IUPAC Name
2,2-dimethyl-N-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
Canonical SMILES
CC(C)(C(=O)NCC(C(F)(F)F)(F)F)C(=O)N[C@H]1C2=CC=CC=C2C3=CC=CC=C3NC1=O
InChI
InChI=1S/C22H20F5N3O3/c1-20(2,18(32)28-11-21(23,24)22(25,26)27)19(33)30-16-14-9-4-3-7-12(14)13-8-5-6-10-15(13)29-17(16)31/h3-10,16H,11H2,1-2H3,(H,28,32)(H,29,31)(H,30,33)/t16-/m0/s1
InChIKey
OJPLJFIFUQPSJR-INIZCTEOSA-N
Cross-matching ID
PubChem CID
49867930
ChEBI ID
CHEMBL4297422
CAS Number
847925-91-1
UNII
KK8645V7LE
DrugBank ID
DB11870
TTD ID
D0I3WC
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
Gamma-secretase (GS) TT9W8GU APH1A_HUMAN ; APH1B_HUMAN ; PEN2_HUMAN ; NICA_HUMAN ; PSN1_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Breast cancer
ICD Disease Classification 2C60-2C65
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Gamma-secretase (GS) DTT APH1A; APH1B; NCSTN; PSENEN; PSEN1 1.47E-02 -0.09 -0.37
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 7338).
2 Phase I study of RO4929097, a gamma secretase inhibitor of Notch signaling, in patients with refractory metastatic or locally advanced solid tumors. J Clin Oncol. 2012 Jul 1;30(19):2348-53.