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)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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
CAS Number: 314245-33-5
TTD ID: DW0Z1Y

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)

MIA Detail

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.