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
• #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
  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]

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.