Details of the Drug

General Information of Drug (ID: DMXVHOQ)

Drug Name
GNE684
Synonyms
(5S)-N-[(3S)-7-methoxy-1-methyl-2-oxo-2,3,4,5-tetrahydro-1H-pyrido[3,4-b]azepin-3-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide; HY-128585; CS-0095948; (s)-N-((s)-7-methoxy-1-methyl-2-oxo-2,3,4,5-tetrahydro-1h-pyrido[3,4-b]azepin-3-yl)-5-phenyl-6,7-dihydro-5h-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide; 2438637-64-8; L8D; rel-(S)-N-((S)-7-Methoxy-1-methyl-2-oxo-2,3,4,5-tetrahydro-1H-pyrido[3,4-b]azepin-3-yl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
Indication
Disease Entry ICD 11 Status REF
Inflammation 1A00-CA43.1 Preclinical [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 432.5
Logarithm of the Partition Coefficient (xlogp) 2.4
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C23H24N6O3
IUPAC Name
(5S)-N-[(3S)-7-methoxy-1-methyl-2-oxo-4,5-dihydro-3H-pyrido[3,4-b]azepin-3-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
Canonical SMILES
CN1C2=CN=C(C=C2CC[C@@H](C1=O)NC(=O)C3=NN4[C@@H](CCC4=N3)C5=CC=CC=C5)OC
InChI
InChI=1S/C23H24N6O3/c1-28-18-13-24-20(32-2)12-15(18)8-9-16(23(28)31)25-22(30)21-26-19-11-10-17(29(19)27-21)14-6-4-3-5-7-14/h3-7,12-13,16-17H,8-11H2,1-2H3,(H,25,30)/t16-,17-/m0/s1
InChIKey
JXFYROJRZJPKTQ-IRXDYDNUSA-N
Cross-matching ID
PubChem CID
138377384
ChEBI ID
CHEMBL5208359
TTD ID
DW0D7G

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Receptor-interacting protein 1 (RIPK1) TTAIQSN RIPK1_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 RIP1 inhibition blocks inflammatory diseases but not tumor growth or metastases. Cell Death Differ. 2020 Jan;27(1):161-175.
2 Impaired RIPK1 ubiquitination sensitizes mice to TNF toxicity and inflammatory cell death. Cell Death Differ. 2021 Mar;28(3):985-1000.