Details of the Drug

General Information of Drug (ID: DM4SWYX)

• Drug Name: DECIDIUM
• Synonyms: Decidium diiodide; AC1L2WE8; 123048-04-4; 3,8-Diamino-5,10'-(trimethylammonium)decyl-6-phenyl phenanthridium diiodide; 4-Phenanthrenedecanaminium, 1,6-diamino-N,N,N-trimethyl-3-phenyl-, iodide, monohydriodide; 10-(1,6-diamino-3-phenylphenanthren-4-yl)decyl-trimethylazanium iodide hydroiodide

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight; 737.5
  Logarithm of the Partition Coefficient; Not Available
  Rotatable Bond Count; 12
  Hydrogen Bond Donor Count; 3
  Hydrogen Bond Acceptor Count; 3
• Chemical Identifiers:
  Formula: C33H45I2N3
  IUPAC Name: 10-(1,6-diamino-3-phenylphenanthren-4-yl)decyl-trimethylazanium;iodide;hydroiodide
  Canonical SMILES: C[N+](C)(C)CCCCCCCCCCC1=C2C(=C(C=C1C3=CC=CC=C3)N)C=CC4=C2C=C(C=C4)N.I.[I-]
  InChI: InChI=1S/C33H44N3.2HI/c1-36(2,3)22-14-9-7-5-4-6-8-13-17-28-30(25-15-11-10-12-16-25)24-32(35)29-21-19-26-18-20-27(34)23-31(26)33(28)29;;/h10-12,15-16,18-21,23-24H,4-9,13-14,17,22,34-35H2,1-3H3;2*1H/q+1;;/p-1
  InChIKey: RJEYFBQMUHTEAX-UHFFFAOYSA-M
• Cross-matching ID:
  PubChem CID: 129883
  CAS Number: 123048-04-4
  TTD ID: D02VFM

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Acetylcholinesterase (AChE)	TT1RS9F	ACES_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
Acetylcholinesterase (AChE)	DTT	ACHE	6.39E-02	-1.07	-1.15

References

• [1] Exploiting protein fluctuations at the active-site gorge of human cholinesterases: further optimization of the design strategy to develop extremely... J Med Chem. 2008 Jun 12;51(11):3154-70.