Details of the Drug

General Information of Drug (ID: DMWCBG8)

Drug Name
SR2211
Synonyms
1359164-11-6; sr-2211; SR 2211; CHEMBL2137199; 1,1,1,3,3,3-hexafluoro-2-[3-fluoro-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol; 1,1,1,3,3,3-hexafluoro-2-[2-fluoro-4'-({4-[(pyridin-4-yl)methyl]piperazin-1-yl}methyl)[1,1'-biphenyl]-4-yl]propan-2-ol; 2-Fluoro-4'-[[4-(4-pyridinylmethyl)-1-piperazinyl]methyl]-; A,; A-bis(trifluoromethyl)-[1,1'-biphenyl]-4-methanol; 2-fluoro-4'-[[4-(4-pyridinylmethyl)-1-piperazinyl]methyl]-aa-bis(trifluoromethyl)-[1,1'-biphenyl]-4-methanol; MLS004256334; SCHEMBL13974431; C26H24F7N3O; GTPL10144; AOB1053; SYN5040; ML310; BDBM50005410; ZINC95571083; AKOS024458387; NCGC00379220-06; AS-16406; HY-16998; SMR003081219; B5743; CS-0013508; J3.525.407B; SR-03000002211; SR-03000002211-1; 1,1,1,3,3,3-hexafluoro-2-(2-fluoro-4'-((4-(pyridin-4-ylmethyl)piperazin-1-yl)methyl)-[1,1'-biphenyl]-4-yl)propan-2-ol; 2-Fluoro-4'-[[4-(4-pyridinylmethyl)-1-piperazinyl]methyl]-?,?-bis(trifluoromethyl)-[1,1'-biphenyl]-4-methanol; 2-Fluoro-4'-[[4-(4-pyridinylmethyl)-1-piperazinyl]methyl]-a,a-bis(trifluoromethyl)-[1,1'-biphenyl]-4-methanol; 2-Fluoro-4'-[[4-(4-pyridinylMethyl)-1-piperazinyl]Methyl]-alpha,alpha-bis(trifluoroMethyl)-[1,1'-biphenyl]-4-Methanol; L7P
Indication
Disease Entry ICD 11 Status REF
Autoimmune disease 4A40-4A45 Preclinical [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 527.5
Logarithm of the Partition Coefficient (xlogp) 4.9
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C26H24F7N3O
IUPAC Name
1,1,1,3,3,3-hexafluoro-2-[3-fluoro-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
Canonical SMILES
C1CN(CCN1CC2=CC=C(C=C2)C3=C(C=C(C=C3)C(C(F)(F)F)(C(F)(F)F)O)F)CC4=CC=NC=C4
InChI
InChI=1S/C26H24F7N3O/c27-23-15-21(24(37,25(28,29)30)26(31,32)33)5-6-22(23)20-3-1-18(2-4-20)16-35-11-13-36(14-12-35)17-19-7-9-34-10-8-19/h1-10,15,37H,11-14,16-17H2
InChIKey
KVHKWAZUPPBMLL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
51035449
ChEBI ID
CHEMBL2137199
TTD ID
DE7BZ4
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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.