Details of the Drug

General Information of Drug (ID: DMD8JIC)

Drug Name
P22077
Synonyms
1247819-59-5; P 22077; 1-[5-(2,4-Difluoro-phenylsulfanyl)-4-nitro-thiophen-2-yl]-ethanone; CHEMBL2159498; 1-[5-(2,4-difluorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone; 1-[5-[(2,4-Difluorophenyl)thio]-4-nitro-2-thienyl]-ethanone; 1-(5-(2,4-difluorophenylthio)-4-nitrothiophen-2-yl)ethanone; P-22077; 1-(5-((2,4-Difluorophenyl)thio)-4-nitrothiophen-2-yl)ethanone; 1-{5-[(2,4-Difluorophenyl)sulfanyl]-4-nitrothiophen-2-yl}ethan-1-one; C12H7F2NO3S2; SCHEMBL2680945; DTXSID40677376; HMS3653G09; BCP07858; EX-A1445; 1-(5-((2,4-difluorophenyl)thio)-4-nitrothiophen-2-yl)ethan-1-one; 2624AH; BDBM50393440; MFCD22580421; s7133; ZINC91696068; AKOS024458186; CCG-267643; CS-1860; QC-8199; AC-32695; AK313221; AS-55923; DA-46729; HY-13865; AB0003913; FT-0707469; SW219709-1; EC-000.2542; J3.502.624J; Z1646327284; 1-[5-(2,4-difluorophenyl)sulfanyl-4-nitro-2-thienyl]ethanone; 1-[5-[(2,4-Difluorophenyl)thio]-4-nitro-2-thienyl]ethanon; 1-(5-((2,4-difluorophenyl)thio)-4-nitrothiophen-2-yl) ethanone
Indication
Disease Entry ICD 11 Status REF
Inflammation 1A00-CA43.1 Preclinical [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 315.3
Logarithm of the Partition Coefficient (xlogp) 4.1
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C12H7F2NO3S2
IUPAC Name
1-[5-(2,4-difluorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone
Canonical SMILES
CC(=O)C1=CC(=C(S1)SC2=C(C=C(C=C2)F)F)[N+](=O)[O-]
InChI
InChI=1S/C12H7F2NO3S2/c1-6(16)11-5-9(15(17)18)12(20-11)19-10-3-2-7(13)4-8(10)14/h2-5H,1H3
InChIKey
RMAMGGNACJHXHO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
46931953
CAS Number
1247819-59-5
TTD ID
D2K6DU

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Herpesvirus ubiquitin-specific protease (HAUSP) TTXU3EQ UBP7_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 P22077 inhibits LPS-induced inflammatory response by promoting K48-linked ubiquitination and degradation of TRAF6. Aging (Albany NY). 2020 Jun 9;12(11):10969-10982.