Details of the Drug

General Information of Drug (ID: DMC6U93)

• Drug Name: Torin2
• Synonyms: Torin 2; 1223001-51-1; Torin-2; 9-(6-aminopyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one; 9-(6-AMINO-3-PYRIDINYL)-1-[3-(TRIFLUOROMETHYL)PHENYL]-BENZO[H]-1,6-NAPHTHYRIDIN-2(1H)-ONE; CHEMBL1765602; C24H15F3N4O; CHEBI:90682; 9-(6-Aminopyridin-3-Yl)-1-[3-(Trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2(1h)-One; 9-(6-AMINOPYRIDIN-3-YL)-1-(3-(TRIFLUOROMETHYL)PHENYL)BENZO[H][1,6]NAPHTHYRIDIN-2(1H)-ONE; 9-(6-Aminopyridin-3-yl)-1-(3-(trifluoromethyl)-phenyl)benzo[h][1,6]naphthyridin-2(1H)-one; BENZO[H]-1,6-NAPHTHYRIDIN-2(1H)-ONE, 9-(6-AMINO-3-PYRIDINYL)-1-[3-(TRIFLUOROMETHYL)PHENYL]-; 9-(6-Amino-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h]-1,6-naphthyridin-2(1H)-one; cc-275; MLS006011167; GTPL8839; SCHEMBL6876328; AOB3537; DTXSID00679917; EX-A431; HMS3265O05; HMS3265O06; HMS3265P05; HMS3265P06; HMS3651N13; BCP02612; ABP000908; BDBM50341209; MFCD18782652; NSC775727; s2817; ZINC71318831; AKOS024458055; CCG-265003; CS-0236; NSC-775727; PB34957; NCGC00263216-01; NCGC00263216-02; NCGC00263216-09; NCGC00263216-13; 9-(6-AMINO-PYRIDIN-3-YL)-1-(3-TRIFLUOROMETHYL-PHENYL)-1H-BENZO[H][1,6]NAPHTHYRIDIN-2-ONE; AC-31520; AK171126; AS-74405; HY-13002; SMR004702936; AB0035864; DB-084736; FT-0700124; SW218309-2; Y0293; Q-4148; J-519481; BRD-K68174511-001-01-7; Q27089008; 9-(6-amino-3-pyridyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one; 17G; 9-(6-Amino-3-pyridinyl)-1-[3-(trifl uoromethyl)phenyl]-benzo[h]-1,6-naphthyridin-2(1H) -one; 9-(6-AMINOPYRIDIN-3-YL)-1-[3-(TRIFLUOROMETHYL)PHENYL]-1H,2H-BENZO[H]1,6-NAPHTHYRIDIN-2-ONE

Indication

Disease Entry	ICD 11	Status	REF
T-cell leukaemia	2A90	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 432.4
  Logarithm of the Partition Coefficient (xlogp); 4.4
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C24H15F3N4O
  IUPAC Name: 9-(6-aminopyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
  Canonical SMILES: C1=CC(=CC(=C1)N2C(=O)C=CC3=CN=C4C=CC(=CC4=C32)C5=CN=C(C=C5)N)C(F)(F)F
  InChI: InChI=1S/C24H15F3N4O/c25-24(26,27)17-2-1-3-18(11-17)31-22(32)9-6-16-13-29-20-7-4-14(10-19(20)23(16)31)15-5-8-21(28)30-12-15/h1-13H,(H2,28,30)
  InChIKey: GUXXEUUYCAYESJ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 51358113
  ChEBI ID: CHEBI:90682
  CAS Number: 1223001-51-1
  TTD ID: D2B7WM

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Serine/threonine-protein kinase mTOR (mTOR)	TTCJG29	MTOR_HUMAN	Inhibitor	[1]

Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
ALK tyrosine kinase receptor (ALK)	OTV3P4V8	ALK_HUMAN	Drug Response	[2]
Eukaryotic translation initiation factor 4E-binding protein 1 (EIF4EBP1)	OTHBQVD5	4EBP1_HUMAN	Post-Translational Modifications	[2]
N-myc proto-oncogene protein (MYCN)	OTWD33K1	MYCN_HUMAN	Gene/Protein Processing	[2]
Tissue factor (F3)	OT3MSU3B	TF_HUMAN	Gene/Protein Processing	[3]

Molecular Expression Atlas of This Drug

• The Studied Disease: T-cell leukaemia
• ICD Disease Classification: 2A90

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Serine/threonine-protein kinase mTOR (mTOR)	DTT	MTOR	2.16E-05	-0.44	-2.3

References

• [1] Torin2 Potentiates Anticancer Effects on Adult T-Cell Leukemia/Lymphoma by Inhibiting Mammalian Target of Rapamycin. Anticancer Res. 2016 Jan;36(1):95-102.
• [2] The ALK(F1174L) mutation potentiates the oncogenic activity of MYCN in neuroblastoma. Cancer Cell. 2012 Jul 10;22(1):117-30. doi: 10.1016/j.ccr.2012.06.001.
• [3] Elucidating mechanisms of toxicity using phenotypic data from primary human cell systems--a chemical biology approach for thrombosis-related side effects. Int J Mol Sci. 2015 Jan 5;16(1):1008-29. doi: 10.3390/ijms16011008.