Details of the Drug

General Information of Drug (ID: DMJ3ZUN)

• Drug Name: Irindalone
• Synonyms: Irindalone; 96478-43-2; UNII-4F39T8N10K; CHEMBL73461; 4F39T8N10K; Irindalonum; Irindalona; Irindalone [INN]; 1-[2-[4-[(1R,3S)-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]imidazolidin-2-one; Irindalonum [Latin]; Irindalona [Spanish]; SCHEMBL247221; DTXSID30242274; 1-(2-{4-[3-(4-Fluoro-phenyl)-indan-1-yl]-piperazin-1-yl}-ethyl)-imidazolidin-2-one; AC1L2435; ZINC22463226; BDBM50020232; CS-6668; HY-101632; (+)-(1R,3S)-1-(2-(4-(3-(p-Fluorophenyl)-1-indanyl)-1-piperazinyl)ethyl)-2-imidazolidinone

Indication

Disease Entry	ICD 11	Status	REF
Inflammation	1A00-CA43.1	Terminated	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 408.5
  Logarithm of the Partition Coefficient (xlogp); 2.6
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C24H29FN4O
  IUPAC Name: 1-[2-[4-[(1R,3S)-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]imidazolidin-2-one
  Canonical SMILES: C1CN(C(=O)N1)CCN2CCN(CC2)[C@@H]3C[C@H](C4=CC=CC=C34)C5=CC=C(C=C5)F
  InChI: InChI=1S/C24H29FN4O/c25-19-7-5-18(6-8-19)22-17-23(21-4-2-1-3-20(21)22)28-14-11-27(12-15-28)13-16-29-10-9-26-24(29)30/h1-8,22-23H,9-17H2,(H,26,30)/t22-,23+/m0/s1
  InChIKey: GHAMYXPEZSUOCU-XZOQPEGZSA-N
• Cross-matching ID:
  PubChem CID: 65845
  CAS Number: 96478-43-2
  TTD ID: D0V9HI

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Serotonin transporter (SERT)	TT3ROYC	SC6A4_HUMAN	Inhibitor	[2]

Molecular Expression Atlas of This Drug

• The Studied Disease: Inflammation
• ICD Disease Classification: 1A00-CA43.1

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Serotonin transporter (SERT)	DTT	SLC6A4	8.76E-01	7.18E-05	6.19E-04

References

• [1] Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800000378)
• [2] Antihypertensive activity in a series of 1-piperazino-3-phenylindans with potent 5-HT2-antagonistic activity. J Med Chem. 1988 Dec;31(12):2247-56.