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]
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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

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]

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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.