Details of the Drug

General Information of Drug (ID: DMZV9JX)

Drug Name
SR1555
Synonyms
CHEMBL3218917; SR-1555; 1386439-51-5; 1-(4-((4'-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-[1,1'-biphenyl]-4-yl)methyl)piperazin-1-yl)ethan-1-one; 1-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethanone; SCHEMBL13974905; GTPL10145; BDBM50044227; ZINC95537675
Indication
Disease Entry ICD 11 Status REF
Rheumatoid arthritis FA20 Preclinical [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 460.4
Logarithm of the Partition Coefficient (xlogp) 3.9
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C22H22F6N2O2
IUPAC Name
1-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethanone
Canonical SMILES
CC(=O)N1CCN(CC1)CC2=CC=C(C=C2)C3=CC=C(C=C3)C(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C22H22F6N2O2/c1-15(31)30-12-10-29(11-13-30)14-16-2-4-17(5-3-16)18-6-8-19(9-7-18)20(32,21(23,24)25)22(26,27)28/h2-9,32H,10-14H2,1H3
InChIKey
LTFVNEZXOPUABB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
71470549
ChEBI ID
CHEMBL3218917
TTD ID
DW5R6Y
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Nuclear receptor ROR-gamma (RORG) TTGV6LY RORG_HUMAN Agonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Circadian rhythm as a therapeutic target. Nat Rev Drug Discov. 2021 Apr;20(4):287-307.