Details of the Drug

General Information of Drug (ID: DM05WIU)

Drug Name
PBI-05204
Indication
Disease Entry ICD 11 Status REF
Pancreatic cancer 2C10 Phase 2 [1]
Solid tumour/cancer 2A00-2F9Z Phase 2 [2]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 576.7
Logarithm of the Partition Coefficient (xlogp) 2.4
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C32H48O9
IUPAC Name
[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
Canonical SMILES
C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)OC(=O)C)O)C)C)OC)O
InChI
InChI=1S/C32H48O9/c1-17-29(35)24(37-5)14-27(39-17)41-21-8-10-30(3)20(13-21)6-7-23-22(30)9-11-31(4)28(19-12-26(34)38-16-19)25(40-18(2)33)15-32(23,31)36/h12,17,20-25,27-29,35-36H,6-11,13-16H2,1-5H3/t17-,20+,21-,22-,23+,24-,25-,27-,28-,29-,30-,31+,32-/m0/s1
InChIKey
JLPDBLFIVFSOCC-XYXFTTADSA-N
Cross-matching ID
PubChem CID
11541511
ChEBI ID
CHEBI:59030
CAS Number
465-16-7
DrugBank ID
DB12843
TTD ID
D0A4YK
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Sodium/potassium-transporting ATPase (SPT ATPase) TTQ38E9 AT1A1_HUMAN ; AT1A2_HUMAN ; AT1A3_HUMAN ; AT1B1_HUMAN ; AT1B2_HUMAN ; AT1B3_HUMAN Inhibitor [3]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
C-X-C chemokine receptor type 1 (CXCR1) OT5512B2 CXCR1_HUMAN Gene/Protein Processing [4]
C-X-C chemokine receptor type 2 (CXCR2) OTISGW7L CXCR2_HUMAN Gene/Protein Processing [4]
C-X-C chemokine receptor type 4 (CXCR4) OTUFSBX2 CXCR4_HUMAN Gene/Protein Processing [4]
Caspase-3 (CASP3) OTIJRBE7 CASP3_HUMAN Gene/Protein Processing [4]
Caspase-8 (CASP8) OTA8TVI8 CASP8_HUMAN Gene/Protein Processing [4]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
2 ClinicalTrials.gov (NCT02329717) Efficacy and Safety Study of PBI-05204 in Patients With Stage IV Metastatic Pancreatic Adenocarcinoma. U.S. National Institutes of Health.
3 First-in-human study of pbi-05204, an oleander-derived inhibitor of akt, fgf-2, nf- beta and p70s6k, in patients with advanced solid tumors. Invest New Drugs. 2014 Dec;32(6):1204-12.
4 Short-term exposure to oleandrin enhances responses to IL-8 by increasing cell surface IL-8 receptors. Br J Pharmacol. 2014 Jul;171(14):3339-51. doi: 10.1111/bph.12493.