Details of the Drug

General Information of Drug (ID: DMIQBXD)

Drug Name
2-(3-Phenyl-propyl)-1,2-dihydro-indazol-3-one
Synonyms CHEMBL3144578; CHEMBL8053; 2-(3-Phenyl-propyl)-1,2-dihydro-indazol-3-one; BDBM50009009; ZINC138045856
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) 252.31
Logarithm of the Partition Coefficient (xlogp) 3.6
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C16H16N2O
IUPAC Name
2-(3-phenylpropyl)-1H-indazol-3-one
Canonical SMILES
C1=CC=C(C=C1)CCCN2C(=O)C3=CC=CC=C3N2
InChI
InChI=1S/C16H16N2O/c19-16-14-10-4-5-11-15(14)17-18(16)12-6-9-13-7-2-1-3-8-13/h1-5,7-8,10-11,17H,6,9,12H2
InChIKey
ZTUNGCGUHQENHO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
14898717
TTD ID
D0L4TM

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 Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

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.