General Information of the Compound
Compound ID
CP0194242
Compound Name
1,4,5-Insp3
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Synonyms
1,4,5-Insp3
1D-myo-Inositol 1,4,5-trisphosphate
1D-myo-inositol 1,4,5-tris(dihydrogen phosphate)
1btn
1h0a
1mai
1n4k
85166-31-0
CHEBI:16595
CHEMBL279107
D-Myo-Inositol-1,4,5-Triphosphate
D-myo-Inositol 1,4,5-triphosphate
D-myo-Inositol 1,4,5-trisphosphate
D-myo-Inositol, 1,4,5-tris(dihydrogen phosphate)
D-myo-inositol 1,4,5-trisphosphate
I3P
IP3
Inositol trisphosphate
Ins(1,4,5)P3
InsP3
Triphosphoinositol
d-Myo-inositol-1,4,5-triphosphate
d-myo-inositol-1,4,5-triphosphate
inositol 1,4,5-trisphosphate
{[(1R,2S,3R,4R,5S,6R)-2,3,5-trihydroxy-4,6-bis(phosphonooxy)cyclohexyl]oxy}phosphonic acid
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Structure
Formula
C6H15O15P3
Molecular Weight
420.093
Canonical SMILES
O[C@@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1OP(O)(O)=O
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InChI
InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2+,3+,4-,5-,6-/m1/s1
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InChIKey
MMWCIQZXVOZEGG-XJTPDSDZSA-N
Physicochemical Property
logP
-3.4836
Rotatable Bonds
6
Heavy Atom Count
24
Polar Areas
260.97
Hydrogen Bond Donor Count
9
Hydrogen Bond Acceptor Count
9
Complexity
24

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 439456
SID: 14929378
ChEMBL ID
CHEMBL279107
DrugBank ID
DB03401
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT05788, Inositol 1,4,5-trisphosphate receptor type 1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000302 DT40
 Cell Line Info 
Gallus gallus (Chicken)  15
1
EC50 = 20 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
EC50 = 22.3 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
3
EC50 = 23 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
4
EC50 = 24.8 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
5
EC50 = 26.6 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
6
EC50 = 40.8 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
7
EC50 = 85 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
8
Kd = 0.21 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
9
Kd = 0.27 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
10
Kd = 0.45 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
11
Kd = 0.46 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
12
Kd = 0.98 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
13
Kd = 2.32 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
14
Kd = 2.64 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
15
Kd = 12.5 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( D-myo-inositol 1,4,5-trisphosphate )
Drug Name D-myo-inositol 1,4,5-trisphosphate