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
CHEMBL59030
CAS Number
465-16-7
UNII
II95UDU7I4
DrugBank ID
DB12843
TTD ID
D0A4YK
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug
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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]
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.