Details of the Drug

General Information of Drug (ID: DMDJHFQ)

Drug Name
2-Methyl-1,2-dihydro-indazol-3-one
Synonyms
1848-40-4; 1,2-Dihydro-2-methyl-3H-indazol-3-one; 2-methyl-1H-indazol-3(2H)-one; 3H-Indazol-3-one, 1,2-dihydro-2-methyl-; CHEMBL3144583; FPNXGZRMUROVNY-UHFFFAOYSA-N; 2-methyl-1,2-dihydroindazol-3-one; 3-Indazolinone, 2-methyl-; 2-methyl-1H-indazol-3-one; 2-Methyl-1,2-dihydro-indazol-3-one; AC1LBX43; CHEMBL8364; SCHEMBL2673327; CTK0E2434; DTXSID30343553; MolPort-028-748-594; BDBM50009002; ZINC13820683; AKOS023543896; MB14910; CM10169; 2-Methyl-1,2-dihydro-3H-indazol-3-one #; 2-METHYL-2,3-DIHYDRO-1H-INDAZOL-3-ONE; INDAZOL-3-ONE, 1,
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) 148.16
Logarithm of the Partition Coefficient (xlogp) 1.3
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C8H8N2O
IUPAC Name
2-methyl-1H-indazol-3-one
Canonical SMILES
CN1C(=O)C2=CC=CC=C2N1
InChI
InChI=1S/C8H8N2O/c1-10-8(11)6-4-2-3-5-7(6)9-10/h2-5,9H,1H3
InChIKey
FPNXGZRMUROVNY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
590513
ChEBI ID
CHEMBL3144583
CAS Number
1848-40-4
TTD ID
D0U8CM
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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.