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
Structure
3D MOL 2D MOL
#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 Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

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.