Details of the Drug

General Information of Drug (ID: DMS80DF)

• Drug Name: ALDISIN
• Synonyms: 72908-87-3; Aldisin; Aldisine; 6,7-dihydropyrrolo[2,3-c]azepine-4,8(1H,5H)-dione; 6,7-Dihydro-1H,5H-pyrrolo[2,3-c]azepine-4,8-dione; CHEMBL357047; AK134979; Pyrrolo[2,3-c]azepine-4,8(1H,5H)-dione, 6,7-dihydro-; Pyrrolo(2,3-c)azepine-4,8(1H,5H)-dione, 6,7-dihydro-; AC1MJ57G; SCHEMBL7844916; 6,7-dihydro-Pyrrolo[2,3-c]azepine-4,8(1H,5H)-dione; CTK5D7039; KS-00000FCK; DTXSID40223211; Pyrrolo[2,3-c]azepine-4,8(1H,5H)-dione,6,7-dihydro-; AAPGLCCSVSGLFH-UHFFFAOYSA-N; MolPort-000-003-213; ZINC13310235; BDBM50108777; FCH858612

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 164.16
  Logarithm of the Partition Coefficient (xlogp); -0.2
  Rotatable Bond Count (rotbonds); 0
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C8H8N2O2
  IUPAC Name: 1,5,6,7-tetrahydropyrrolo[2,3-c]azepine-4,8-dione
  Canonical SMILES: C1CNC(=O)C2=C(C1=O)C=CN2
  InChI: InChI=1S/C8H8N2O2/c11-6-2-4-10-8(12)7-5(6)1-3-9-7/h1,3,9H,2,4H2,(H,10,12)
  InChIKey: AAPGLCCSVSGLFH-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 3085877
  CAS Number: 72908-87-3
  TTD ID: D0TF0V

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
ERK activator kinase 1 (MEK1)	TTIDAPM	MP2K1_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
ERK activator kinase 1 (MEK1)	DTT	MAP2K1	6.84E-01	0.03	0.2

References

• [1] Aldisine alkaloids from the Philippine sponge Stylissa massa are potent inhibitors of mitogen-activated protein kinase kinase-1 (MEK-1). J Med Chem. 2002 Jan 17;45(2):529-32.