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]
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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: CHEBI:132647
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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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).