Details of the Drug

General Information of Drug (ID: DM3786U)

Drug Name
F-12509A
Indication
Disease Entry ICD 11 Status REF
Arteriosclerosis BD40 Terminated [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 344.4
Logarithm of the Partition Coefficient (xlogp) 4.6
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C21H28O4
IUPAC Name
3-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione
Canonical SMILES
C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2CC3=C(C(=O)C=C(C3=O)O)O)(C)C
InChI
InChI=1S/C21H28O4/c1-12-6-7-17-20(2,3)8-5-9-21(17,4)14(12)10-13-18(24)15(22)11-16(23)19(13)25/h11,14,17,22,25H,1,5-10H2,2-4H3/t14-,17-,21+/m0/s1
InChIKey
KFAYECQGXSDHKU-XXHMAFKTSA-N
Cross-matching ID
PubChem CID
9862964
TTD ID
D0O0JH

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Sphingosine kinase 1 (SPHK1) TTOHFIY SPHK1_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Caspase-3 (CASP3) OTIJRBE7 CASP3_HUMAN Protein Interaction/Cellular Processes [2]
Cytochrome c (CYCS) OTBFALJD CYC_HUMAN Protein Interaction/Cellular Processes [2]
Diablo IAP-binding mitochondrial protein (DIABLO) OTHJ9MCZ DBLOH_HUMAN Protein Interaction/Cellular Processes [2]
E3 ubiquitin-protein ligase XIAP OT24GP9B XIAP_HUMAN Gene/Protein Processing [2]
Sphingosine kinase 1 (SPHK1) OTWYPBVD SPHK1_HUMAN Gene/Protein Processing [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Arteriosclerosis
ICD Disease Classification BD40
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Sphingosine kinase 1 (SPHK1) DTT SPHK1 7.48E-01 -0.01 -0.06
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 F-12509A, a new sphingosine kinase inhibitor, produced by a discomycete. J Antibiot (Tokyo). 2000 May;53(5):459-66.
2 Overcoming MDR-associated chemoresistance in HL-60 acute myeloid leukemia cells by targeting sphingosine kinase-1. Leukemia. 2006 Jan;20(1):95-102. doi: 10.1038/sj.leu.2404023.