Details of the Drug

General Information of Drug (ID: DM1982I)

Drug Name

LDN-57444

Synonyms

668467-91-2; CHEMBL3407553; LDN 57444; (Z)-3-(acetoxyimino)-5-chloro-1-(2,5-dichlorobenzyl)indolin-2-one; C17H11Cl3N2O3; LDN57444; Ubiquitin Thiolesterase L1 Inhibitor; Ubiquitin C-Terminal Esterase L1 Inhibitor; Ubiquitin C-Terminal Hydrolase L1 Inhibitor; SCHEMBL16249746; BDBM65518; AOB1095; EX-A700; 5-Chloro-1-[(2,5-dichlorophenyl)methyl]-1H-indole-2,3-dione 3-(O-acetyloxime); 2511AH; BDBM50514120; MFCD09037562; ZINC83434034; AKOS025295611; CS-3923; 3-(O-acetyloxime), 5-chloro-1-[(2,5-dichlorophenyl)methyl]-1H-Indole-2,3-dione; NCGC00247668-01; AC-32696; AS-56100; HY-18637; SW219408-1; LDN-57444, >=98% (HPLC); [(E)-[5-Chloro-1-[(2,5-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] acetate

Indication

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Preclinical	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

397.6

Logarithm of the Partition Coefficient (xlogp)

4.6

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C17H11Cl3N2O3
IUPAC Name: [(Z)-[5-chloro-1-[(2,5-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] acetate
Canonical SMILES: CC(=O)O/N=C\\1/C2=C(C=CC(=C2)Cl)N(C1=O)CC3=C(C=CC(=C3)Cl)Cl
InChI: InChI=1S/C17H11Cl3N2O3/c1-9(23)25-21-16-13-7-12(19)3-5-15(13)22(17(16)24)8-10-6-11(18)2-4-14(10)20/h2-7H,8H2,1H3/b21-16-
InChIKey: OPQRFPHLZZPCCH-PGMHBOJBSA-N

Cross-matching ID

PubChem CID: 16760696
TTD ID: DCIP24

Combinatorial Drugs (CBD)

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Ubiquitin thioesterase L1 (UCHL1)	TTX9IFP	UCHL1_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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References

1	Deubiquitylating enzymes and drug discovery: emerging opportunities. Nat Rev Drug Discov. 2018 Jan;17(1):57-78.
2	Inhibition of UCH-L1 Deubiquitinating Activity with Two Forms of LDN-57444 Has Anti-Invasive Effects in Metastatic Carcinoma Cells. Int J Mol Sci. 2019 Jul 31;20(15):3733.