General Information of the Compound
Compound ID
CP0010656
Compound Name
3-(2-(4-(6-fluorobenzo[d]isoxazol-3-yl)piperidin-1-yl)ethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
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Synonyms
Invega Sustenna
JNS-010
Paliperidone
Paliperidone (depot injection, NanoCrystal)
Paliperidone (depot injection, NanoCrystal), Johnson & Johnson
Paliperidone (injectable, NanoCrystal), Elan
Paliperidone palmitate
Xeplion
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Structure
Formula
C23H27FN4O3
Molecular Weight
426.492
Canonical SMILES
Cc1nc2C(O)CCCn2c(=O)c1CCN1CCC(CC1)c1noc2cc(F)ccc12
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InChI
InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3
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InChIKey
PMXMIIMHBWHSKN-UHFFFAOYSA-N
CAS
130049-84-2
130049-86-4
144598-75-4
147687-18-1
Physicochemical Property
logP
3.08132
Rotatable Bonds
4
Heavy Atom Count
31
Polar Areas
84.39
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
31

"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: 115237
SID: 14905143
ChEMBL ID
CHEMBL1621
DrugBank ID
DB01267
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: PT03002, Potassium voltage-gated channel subfamily D member 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 = 63095.73 nM
   TI
   LI
   LO
   TS
Protein ID: PT00897, Potassium voltage-gated channel subfamily H member 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 = 1000 nM
   TI
   LI
   LO
   TS
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 1258.93 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1288.25 nM
2 IC50 = 1300 nM
Protein ID: PT01105, Sodium channel protein type 5 subunit alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 = 25118.86 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Paliperidone )
Drug Name Paliperidone
Company Johnson & Johnson
Indication
Schizophrenia
Phase 4