Details of the Drug

General Information of Drug (ID: DMBLWMS)

• Drug Name: SMI-4a
• Synonyms: 438190-29-5; SMI 4a; TCS PIM-1 4a; (Z)-SMI-4a; (Z)-5-(3-(trifluoromethyl)benzylidene)thiazolidine-2,4-dione; (5Z)-5-[3-(trifluoromethyl)benzylidene]-1,3-thiazolidine-2,4-dione; CHEMBL183906; (5Z)-5-[[3-(TRIFLUOROMETHYL)PHENYL]METHYLENE]-2,4-THIAZOLIDINEDIONE; (5Z)-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione; 327033-36-3; C11H6F3NO2S; (Z)-5-(3-(Trifluoromethyl)benzylidene)-thiazolidine-2,4-dione; (5Z)-5-{[3-(trifluoromethyl)phenyl]methylidene}-1,3-thiazolidine-2,4-dione; Pim inhibitor 4a; 3vc4; SMI-4q; TCS PIM-1-4a; 5-(3-(Trifluoromethyl)benzylidene)thiazolidine-2,4-dione; 5-[3-(Trifluoromethyl)benzylidene]thiazolidine-2,4-dione; cc-717; thiazolidine-2,4-dione, 4a; SCHEMBL2541382; SCHEMBL2541388; BDBM26626; AOB6260; EX-A111; SYN1113; BDBM138364; HMS3229J21; 2720AH; HY-16576A; MFCD01152003; s8005; ZINC12576047; AKOS001314163; SMI-4a, >=98% (HPLC); CCG-265027; NCGC00345836-02; NCGC00345836-14; AC-32861; HY-15474; AB0165836; EC-000.2291; J3.561.866J; A11945; W-5256; US8877795, 12; Q27451064; 5-[[3-(trifluoromethyl)phenyl]methylene]-2,4-thiazolidinedione

Indication

Disease Entry	ICD 11	Status	REF
Non-small-cell lung cancer	2C25	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 273.23
  Logarithm of the Partition Coefficient (xlogp); 3.1
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C11H6F3NO2S
  IUPAC Name: (5Z)-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
  Canonical SMILES: C1=CC(=CC(=C1)C(F)(F)F)/C=C\\2/C(=O)NC(=O)S2
  InChI: InChI=1S/C11H6F3NO2S/c12-11(13,14)7-3-1-2-6(4-7)5-8-9(16)15-10(17)18-8/h1-5H,(H,15,16,17)/b8-5-
  InChIKey: NGJLOFCOEOHFKQ-YVMONPNESA-N
• Cross-matching ID:
  PubChem CID: 1361334
  TTD ID: DAJ3D2

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Serine/threonine-protein kinase pim-1 (PIM1)	TTTN5QW	PIM1_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Non-small-cell lung cancer
• ICD Disease Classification: 2C25

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Serine/threonine-protein kinase pim-1 (PIM1)	DTT	PIM1	4.83E-01	0.06	0.2

References

• [1] Pim-1 inhibitor SMI-4a suppresses tumor growth in non-small cell lung cancer via PI3K/AKT/mTOR pathway. Onco Targets Ther. 2019 Apr 23;12:3043-3050.