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
ChEBI ID
CHEMBL2159498
CAS Number
1247819-59-5
TTD ID
D2K6DU
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Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug

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.