Details of the Drug

General Information of Drug (ID: DMGIR3F)

Drug Name
P5091
Synonyms
882257-11-6; P005091; 1-(5-(2,3-dichlorophenylthio)-4-nitrothiophen-2-yl)ethanone; P-5091; 1-[5-(2,3-Dichloro-phenylsulfanyl)-4-nitro-thiophen-2-yl]-ethanone; CHEMBL2159495; P5091 (P005091); 1-[5-(2,3-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone; 1-(5-((2,3-Dichlorophenyl)thio)-4-nitrothiophen-2-yl)ethanone; Cyto5D7; C12H7Cl2NO3S2; SCHEMBL2681288; DTXSID90384841; 1-[5-[(2,3-Dichlorophenyl)thio]-4-nitro-2-thienyl]ethanone; HMS3653E09; HMS3743M19; ZINC125366; BCP07750; EX-A2120; BDBM50393437; MFCD00123202; s7132; AKOS024458314; CCG-240421; CS-1445; MCULE-6661883192; QC-8200; SB19505; AC-32692; AK270202; BS-17872; DA-40897; HY-15667; FT-0714931; SW219710-1; Y1893; J3.502.625H; P 5091; P-05091; P005091(P5091); P 005091; P-005091; 1-[5-(2,3-dichlorophenyl)sulfanyl-4-nitro-2-thienyl]ethanone; 1-[5-(2,3-dichlorophenylsulfanyl)-4-nitro-2-thienyl]ethanone; 1-[5-[(2,3-Dichlorophenyl)thio]-4-n?itro-2-thienyl]ethanone; 1-{5-[(2,3-Dichlorophenyl)sulfanyl]-4-nitrothiophen-2-yl}ethan-1-one
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Preclinical [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 348.2
Logarithm of the Partition Coefficient (xlogp) 5.1
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C12H7Cl2NO3S2
IUPAC Name
1-[5-(2,3-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone
Canonical SMILES
CC(=O)C1=CC(=C(S1)SC2=C(C(=CC=C2)Cl)Cl)[N+](=O)[O-]
InChI
InChI=1S/C12H7Cl2NO3S2/c1-6(16)10-5-8(15(17)18)12(20-10)19-9-4-2-3-7(13)11(9)14/h2-5H,1H3
InChIKey
LKZLGMAAKNEGCH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
2819993
ChEBI ID
CHEMBL2159495
CAS Number
882257-11-6
TTD ID
DV3KC5
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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 [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Deubiquitylating enzymes and drug discovery: emerging opportunities. Nat Rev Drug Discov. 2018 Jan;17(1):57-78.
2 USP7 inhibitor P5091 inhibits Wnt signaling and colorectal tumor growth. Biochem Pharmacol. 2017 May 1;131:29-39.