Details of the Drug

General Information of Drug (ID: DMJ0A2R)

Drug Name
IU1
Synonyms
314245-33-5; 1-[1-(4-Fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(1-pyrrolidinyl)ethanone; 1-[1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(pyrrolidin-1-yl)ethan-1-one; IU-1; 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-pyrrolidin-1-ylethanone; 1-(1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)-2-(pyrrolidin-1-yl)ethanone; CHEMBL1410015; MFCD01917473; 1-(1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)-2-(pyrrolidin-1-yl)ethan-1-one; 1-[1-(4-Fluoro-phenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-pyrrolidin-1-yl-ethanone; Usp14 inhibitor; MLS001032847; GTPL8880; SCHEMBL6923146; ZINC38235; DTXSID80350196; HMS1726C11; HMS2742M13; HMS3653I09; HMS3743A07; AMY24153; BCP12722; EX-A2079; 2486AH; BDBM50437694; s7134; AKOS000811299; IU1, >=98% (HPLC); CCG-190730; CS-7546; MCULE-9620933012; NE48827; QC-8208; SB19054; NCGC00249377-01; NCGC00249377-04; NCGC00249377-08; AC-32694; DA-33458; HY-13817; SMR000363441; ST054127; AB0097167; FT-0716455; MLS001032847-02; SW219677-1; EN300-72884; SR-01000010584; J-018415; SR-01000010584-1; Z55133506; F1142-1244; 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-pyrrolidinylethan-1-one; 1-[1-(4-FLUOROPHENYL)-2,5-DIMETHYLPYRROL-3-YL]-2-(PYRROLIDIN-1-YL)ETHANONE
Indication
Disease Entry ICD 11 Status REF
Neurodegenerative disorder 8A20-8A23 Preclinical [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 300.4
Logarithm of the Partition Coefficient (xlogp) 3.5
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C18H21FN2O
IUPAC Name
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-pyrrolidin-1-ylethanone
Canonical SMILES
CC1=CC(=C(N1C2=CC=C(C=C2)F)C)C(=O)CN3CCCC3
InChI
InChI=1S/C18H21FN2O/c1-13-11-17(18(22)12-20-9-3-4-10-20)14(2)21(13)16-7-5-15(19)6-8-16/h5-8,11H,3-4,9-10,12H2,1-2H3
InChIKey
JUWDSDKJBMFLHE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
675434
ChEBI ID
CHEMBL1410015
CAS Number
314245-33-5
TTD ID
DW0Z1Y
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP 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
Ubiquitin carboxyl-terminal hydrolase 14 (USP14) TTVSYP9 UBP14_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 Neurotoxic mechanisms by which the USP14 inhibitor IU1 depletes ubiquitinated proteins and Tau in rat cerebral cortical neurons: Relevance to Alzheimer's disease. Biochim Biophys Acta Mol Basis Dis. 2017 Jun;1863(6):1157-1170.