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

Topological Polar Surface Area (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
CAS Number: 54867-56-0
TTD ID: D0RC4F

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.
2	Effects of phosphodiesterase inhibitors on contraction induced by endothelin-1 of isolated human prostatic tissue. Urology. 2009 Jun;73(6):1397-401.
3	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
4	The next generation of phosphodiesterase inhibitors: structural clues to ligand and substrate selectivity of phosphodiesterases. J Med Chem. 2005 May 19;48(10):3449-62.
5	BIBW22 BS, potent multidrug resistance-reversing agent, binds directly to P-glycoprotein and accumulates in drug-resistant cells. Mol Pharmacol. 1996 Sep;50(3):482-92.
6	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.