Details of the Drug

General Information of Drug (ID: DM1CB5J)

• Drug Name: 2-Benzyl-1,2-dihydro-indazol-3-one
• Synonyms: 2-Benzyl-1,2-dihydro-indazol-3-one; 1848-46-0; CHEMBL1984519; NSC34822; 2-benzyl-1H-indazol-3-one; SCHEMBL9645952; CHEMBL267523; AC1L91I6; CTK4D8835; DTXSID40328538; 2-Benzyl-1H-indazol-3(2H)-one; ZINC1667231; NSC-34822; BDBM50009000; AKOS015963502; FCH2821694; ACM1848460; NCI60_003094

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 224.26
  Logarithm of the Partition Coefficient (xlogp); 2.8
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C14H12N2O
  IUPAC Name: 2-benzyl-1H-indazol-3-one
  Canonical SMILES: C1=CC=C(C=C1)CN2C(=O)C3=CC=CC=C3N2
  InChI: InChI=1S/C14H12N2O/c17-14-12-8-4-5-9-13(12)15-16(14)10-11-6-2-1-3-7-11/h1-9,15H,10H2
  InChIKey: IBMDKBAGSDBZIJ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 411523
  CAS Number: 1848-46-0
  TTD ID: D0J7YU

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Arachidonate 5-lipoxygenase (5-LOX)	TT2J34L	LOX5_HUMAN	Inhibitor	[1]
Prostaglandin G/H synthase 1 (COX-1)	TT8NGED	PGH1_HUMAN	Inhibitor	[1]
Prostaglandin G/H synthase 2 (COX-2)	TTVKILB	PGH2_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Prostaglandin G/H synthase 2 (COX-2)	DTT	PTGS2	7.93E-04	-0.29	-0.34
Prostaglandin G/H synthase 1 (COX-1)	DTT	PTGS1	3.97E-03	0.16	0.43

References

• [1] Indazolinones, a new series of redox-active 5-lipoxygenase inhibitors with built-in selectivity and oral activity. J Med Chem. 1991 Mar;34(3):1028-36.