Details of the Drug

General Information of Drug (ID: DM6RFLE)

Drug Name

ML364

Synonyms

1991986-30-1; 2-[(4-methylphenyl)sulfonylamino]-n-(4-phenyl-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzamide; NCGC00262995-02; CHEMBL3392741; SCHEMBL20782884; BCP20769; EX-A4472; ML-364; s6748; AKOS032944928; ZINC169341604; CS-6197; NCGC00262995-01; AS-55828; HY-100900; 2-((4-methylphenyl)sulfonamido)-N-(4-phenylthiazol-2-yl)-4-(trifluoromethyl)benzamide; 2-(4-Methylphenylsulfonamido)-N-(4-phenylthiazol-2-yl)-4-(trifluoromethyl)benzamide

Indication

Disease Entry	ICD 11	Status	REF
Inflammation	1A00-CA43.1	Preclinical	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

517.5

Logarithm of the Partition Coefficient (xlogp)

6.1

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C24H18F3N3O3S2
IUPAC Name: 2-[(4-methylphenyl)sulfonylamino]-N-(4-phenyl-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzamide
Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)NC2=C(C=CC(=C2)C(F)(F)F)C(=O)NC3=NC(=CS3)C4=CC=CC=C4
InChI: InChI=1S/C24H18F3N3O3S2/c1-15-7-10-18(11-8-15)35(32,33)30-20-13-17(24(25,26)27)9-12-19(20)22(31)29-23-28-21(14-34-23)16-5-3-2-4-6-16/h2-14,30H,1H3,(H,28,29,31)
InChIKey: QZUGMNXETPARLI-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 70789348
TTD ID: DWR6A9

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Ubiquitin carboxyl-terminal hydrolase 2 (USP2)	TTUEQ1W	UBP2_HUMAN	Inhibitor	[2]

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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	The deubiquitylase USP2 maintains ErbB2 abundance via counteracting endocytic degradation and represents a therapeutic target in ErbB2-positive breast cancer. Cell Death Differ. 2020 Sep;27(9):2710-2725.