Details of the Drug

General Information of Drug (ID: DM46ID2)

Drug Name
3-isopropylnaphthalene-1,2-dione
Synonyms CHEMBL44166; 3-Isopropyl-[1,2]naphthoquinone; 3-isopropylnaphthalene-1,2-dione; 3-Isopropyl-1,2-naphthoquinone; BDBM50009207; ZINC13821901
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) 200.23
Logarithm of the Partition Coefficient (xlogp) 2.6
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C13H12O2
IUPAC Name
3-propan-2-ylnaphthalene-1,2-dione
Canonical SMILES
CC(C)C1=CC2=CC=CC=C2C(=O)C1=O
InChI
InChI=1S/C13H12O2/c1-8(2)11-7-9-5-3-4-6-10(9)12(14)13(11)15/h3-8H,1-2H3
InChIKey
KGCDZSGUSQQVKL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
14828129
ChEBI ID
CHEMBL44166
TTD ID
D00SAA
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
M-phase inducer phosphatase 1 (MPIP1) TTLZS4Q MPIP1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Synthesis of miltirone analogues as inhibitors of Cdc25 phosphatases. Bioorg Med Chem Lett. 2006 Apr 1;16(7):1905-8.