Details of the Drug

General Information of Drug (ID: DM61F5W)

Drug Name
BUFROLIN
Synonyms
Bufrolin; 54867-56-0; UNII-46C1PX266N; ICI-74917; CHEMBL150764; 46C1PX266N; Bufrolinum; Bufroline; Bufrolino; Bufrolin [INN:BAN]; Bufrolinum [INN-Latin]; Bufroline [INN-French]; Bufrolino [INN-Spanish]; AC1Q5RDE; AC1L2HFD; SCHEMBL2109492; CTK1H2392; DTXSID60203353; ZINC4215124; 6-butyl-4,10-dihydroxy-1,7-phenanthroline-2,8-dicarboxylic acid; BDBM50020876; 6-Butyl-1,4,7,10-tetrahydro-4,10-dioxo-1,7-phenanthroline-2,8-dicarbonsaeure; 6-butyl-4,10-dioxo-1,7-dihydro-1,7-phenanthroline-2,8-dicarboxylic acid
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) 356.3
Logarithm of the Partition Coefficient (xlogp) 2.5
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C18H16N2O6
IUPAC Name
6-butyl-4,10-dioxo-1,7-dihydro-1,7-phenanthroline-2,8-dicarboxylic acid
Canonical SMILES
CCCCC1=CC2=C(C3=C1NC(=CC3=O)C(=O)O)NC(=CC2=O)C(=O)O
InChI
InChI=1S/C18H16N2O6/c1-2-3-4-8-5-9-12(21)6-10(17(23)24)20-16(9)14-13(22)7-11(18(25)26)19-15(8)14/h5-7H,2-4H2,1H3,(H,19,22)(H,20,21)(H,23,24)(H,25,26)
InChIKey
BQVIONBNDNFCCP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
72103
ChEBI ID
CHEMBL150764
CAS Number
54867-56-0
TTD ID
D0RC4F
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Phosphodiesterase 1 (PDE1) TTHQENC NOUNIPROTAC Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 A new generation of phosphodiesterase inhibitors: multiple molecular forms of phosphodiesterase and the potential for drug selectivity. J Med Chem. 1985 May;28(5):537-45.