Details of the Drug

General Information of Drug (ID: DMV8IQW)

Drug Name
Tafluposide
Synonyms F-11782
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Phase 1 [1]
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 1116.7
Logarithm of the Partition Coefficient (xlogp) 4.8
Rotatable Bond Count (rotbonds) 17
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 30
Chemical Identifiers
Formula
C45H35F10O20P
IUPAC Name
[(2R,4aR,6R,7R,8S,8aR)-6-[[(5S,5aR,8aR,9R)-9-(3,5-dimethoxy-4-phosphonooxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]oxy]-2-methyl-7-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-(2,3,4,5,6-pentafluorophenoxy)acetate
Canonical SMILES
C[C@@H]1OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]4COC(=O)[C@@H]4[C@@H](C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)OP(=O)(O)O)OC)OC(=O)COC8=C(C(=C(C(=C8F)F)F)F)F)OC(=O)COC9=C(C(=C(C(=C9F)F)F)F)F
InChI
InChI=1S/C45H35F10O20P/c1-13-64-9-22-39(70-13)42(72-23(56)10-65-40-33(52)29(48)27(46)30(49)34(40)53)43(73-24(57)11-66-41-35(54)31(50)28(47)32(51)36(41)55)45(71-22)74-37-16-7-19-18(68-12-69-19)6-15(16)25(26-17(37)8-67-44(26)58)14-4-20(62-2)38(21(5-14)63-3)75-76(59,60)61/h4-7,13,17,22,25-26,37,39,42-43,45H,8-12H2,1-3H3,(H2,59,60,61)/t13-,17+,22-,25-,26+,37-,39-,42+,43-,45+/m1/s1
InChIKey
RTJVUHUGTUDWRK-CSLCKUBZSA-N
Cross-matching ID
PubChem CID
9877073
CAS Number
179067-42-6
TTD ID
D07DAU

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
DNA topoisomerase I (TOP1) TTGTQHC TOP1_HUMAN Modulator [2]
DNA topoisomerase II (TOP2) TT0IHXV TOP2A_HUMAN ; TOP2B_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Solid tumour/cancer
ICD Disease Classification 2A00-2F9Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
DNA topoisomerase I (TOP1) DTT TOP1 6.65E-01 0.2 0.39
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800012192)
2 Ex vivo effects of the dual topoisomerase inhibitor tafluposide (F 11782) on cells isolated from fresh tumor samples taken from patients with cancer. Anticancer Drugs. 2003 Jul;14(6):467-73.