Details of the Drug

General Information of Drug (ID: DMDPLEM)

Drug Name
BMS-184476
Synonyms 10,11,12,12a,12b-dodecahydro-1H-7,11-methanocyclodeca[3,4]benz[1,2-b]oxet-9-yl ester; 7-O-(Methylsulfanylmethyl)paclitaxel
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 914
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 17
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 15
Chemical Identifiers
Formula
C49H55NO14S
IUPAC Name
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-9-(methylsulfanylmethoxy)-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Canonical SMILES
CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)OCSC)C)OC(=O)C
InChI
InChI=1S/C49H55NO14S/c1-27-33(62-45(57)38(53)37(30-17-11-8-12-18-30)50-43(55)31-19-13-9-14-20-31)24-49(58)42(63-44(56)32-21-15-10-16-22-32)40-47(6,41(54)39(61-28(2)51)36(27)46(49,4)5)34(60-26-65-7)23-35-48(40,25-59-35)64-29(3)52/h8-22,33-35,37-40,42,53,58H,23-26H2,1-7H3,(H,50,55)/t33-,34-,35+,37-,38+,39+,40-,42-,47+,48-,49+/m0/s1
InChIKey
UBJAHGAUPNGZFF-XOVTVWCYSA-N
Cross-matching ID
PubChem CID
6918461
CAS Number
160237-25-2
DrugBank ID
DB12633
TTD ID
D07LAP

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Tubulin (TUB) TTML2WA NOUNIPROTAC Inhibitor [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
Tubulin (TUB) DTT NO-GeName 7.94E-02 0.35 0.43
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Phase II trial of the novel taxane BMS-184476 as second-line in non-small-cell lung cancer. Ann Oncol. 2005 Apr;16(4):597-601.
2 Phase I trial of the novel taxane BMS-184476 administered in combination with carboplatin every 21 days. Br J Cancer. 2004 July 19; 91(2): 213-218.