Details of the Drug

General Information of Drug (ID: DMFBP7C)

Drug Name
FUTOENONE
Synonyms
Futoenone; 19913-01-0; (-)-Futoenone; SCHEMBL3468519; CHEMBL295191; SXHVHWXETMBKPP-KXXATPMCSA-N; CHEBI:132647; OAS 1136; BDBM50213210; ZINC29395822; AKOS032949051; (2S,4S,5R,5aS)-4-(2H-1,3-benzodioxol-5-yl)-7-methoxy-5-methyl-2,3,4,5-tetrahydro-8H-2,5a-methano-1-benzoxepin-8-one
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) 340.4
Logarithm of the Partition Coefficient (xlogp) 3.5
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C20H20O5
IUPAC Name
(1S,8S,10S,11R)-10-(1,3-benzodioxol-5-yl)-3-methoxy-11-methyl-7-oxatricyclo[6.3.1.01,6]dodeca-2,5-dien-4-one
Canonical SMILES
C[C@@H]1[C@H](C[C@H]2C[C@@]13C=C(C(=O)C=C3O2)OC)C4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C20H20O5/c1-11-14(12-3-4-16-17(5-12)24-10-23-16)6-13-8-20(11)9-18(22-2)15(21)7-19(20)25-13/h3-5,7,9,11,13-14H,6,8,10H2,1-2H3/t11-,13+,14+,20-/m1/s1
InChIKey
SXHVHWXETMBKPP-KXXATPMCSA-N
Cross-matching ID
PubChem CID
9819306
ChEBI ID
CHEMBL295191
CAS Number
19913-01-0
TTD ID
D09EUH

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Matrix metalloproteinase-3 (MMP-3) TTUZ2L5 MMP3_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Inhibition of metalloproteinase by futoenone derivatives, Bioorg. Med. Chem. Lett. 5(15):1637-1642 (1995).