Details of the Drug

General Information of Drug (ID: DMMHQYB)

Drug Name
phosphatidyl (3,5) inositol biphosphate
Synonyms phosphatidylinositol 3,5-bisphosphate; PI(3,5)P2
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 5 Molecular Weight (mw) 971
Logarithm of the Partition Coefficient (xlogp) 8
Rotatable Bond Count (rotbonds) 42
Hydrogen Bond Donor Count (hbonddonor) 8
Hydrogen Bond Acceptor Count (hbondacc) 19
Chemical Identifiers
Formula
C41H81O19P3
IUPAC Name
[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate
Canonical SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)OP(=O)(O)O)O)OP(=O)(O)O)O)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C41H81O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)55-31-33(57-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-56-63(53,54)60-41-37(45)39(58-61(47,48)49)36(44)40(38(41)46)59-62(50,51)52/h33,36-41,44-46H,3-32H2,1-2H3,(H,53,54)(H2,47,48,49)(H2,50,51,52)/t33-,36?,37-,38-,39-,40+,41?/m1/s1
InChIKey
UZMPYXSDDZXMAI-OHKKONBVSA-N
Cross-matching ID
PubChem CID
643961
ChEBI ID
CHEMBL82954
CAS Number
214282-36-7
TTD ID
D01ZCI
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Mucolipin-1 (TRPML1) TT9XBVO MCLN1_HUMAN Activator [2]
Two pore calcium channel protein 1 (TPC1) TTODQE2 TPC1_HUMAN Activator [3]
Two pore calcium channel protein 2 (TPC2) TTZWC8B TPC2_HUMAN Activator [4]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 2794).
2 PI(3,5)P(2) controls membrane trafficking by direct activation of mucolipin Ca(2+) release channels in the endolysosome. Nat Commun. 2010 Jul 13;1:38.
3 The voltage-gated sodium channel TPC1 confers endolysosomal excitability. Nat Chem Biol. 2014 Jun;10(6):463-9.
4 TPC proteins are phosphoinositide- activated sodium-selective ion channels in endosomes and lysosomes. Cell. 2012 Oct 12;151(2):372-83.