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
Structure
3D MOL 2D MOL
#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
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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]
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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
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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.