UCSF

ZINC01481956

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 31 Yes

Popular Name: Paliperidone Paliperidone

Find On: PubMed — Wikipedia — Google

CAS Numbers: 144598-74-4 , 144598-75-4 , [144598-75-4]

Other Names:

(9RS)-3-(2-(4-(6-Fluoro-1,2-benzisoxazol-3-yl)piperidin-1-yl))ethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydro-4H-pyrido(1,2-a)pyrimidin-4-one

(9RS)-3-(2-(4-(6-Fluoro-1,2-benzisoxazol-3-yl)piperidin-1-yl))ethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydro-4H-pyrido(1,2-a)pyrimidin-4-one; 4H-Pyrido(1,2-a)pyrimidin-4-one, 3-(2-(4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl)ethyl)-6,7,8,9-tetrahydro-9

peridone

1,2-Benzisoxazole, 4H-pyrido[1,2-a]pyrimidin-4-one deriv.

130049-84-2

130049-86-4

144598-75-4

144598-75-4; D05339; Invega (TN); Paliperidone (JAN/USAN/INN)

147687-18-1

3-[2-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-9-hydroxy-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one

3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-9-hydroxy-2-methyl-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one

4H-Pyrido(1,2-a)pyrimidin-4-one, 3-(2-(4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl)ethyl)-6,7,8,9-tetrahydro-9-hydroxy-2-methyl-

4H-Pyrido(1,2-a)pyrimidin-4-one, 3-(2-(4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl)ethyl)-6,7,8-tetrahydro-9-hydroxy-2-methyl-

4H-Pyrido(2,1-a)pyrimidin-4-one, 6,7,8,9-tetrahydro-3-(2-(4-(6-fluro-1,2-benzisoxazol-3-yl)-1-piperidinyl)ethyl)-9-hydroxy-2-methyl-

4H-Pyrido[1,2-a]pyrimidin-4-one, 3-[2-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-9-hydroxy-2-methyl-

9-Hy

9-Hydroxy risperidone

9-Hydroxyrisperidone

AC-1282

AC1L3GS8

CHEBI:568656

CHEMBL1621

CID115237

DAP000847

DB01267

droxyrisperidone

FT-0080561

I14-1945

INN

Invega

Invega Sustenna

Invega, INVEGA Sustenna, 9-hydroxyrisperidone

JNS-007ER

L023985

LS-134195

MFCD00871802

N/A

NCGC00186014-01

OR-2275

Paliperidone (FDA

Paliperidone (Invega)

Paliperidone Palmitate

Paliperidone [INN]

Palliperidone

R 76477

R-76477

RO 76477

RO-76477

Ro-76477; Ro-92670

RO76477

UNII-838F01T721

USAN)

USAN); Paliperidone Palmitate (FDA

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.97 -1.03 -48.96 2 7 1 85 427.5 4 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 2.97e-01 g/l DrugBank-approved
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Target Dopamine Receptor Selleck Chemicals
PUBCHEM_PATENT_ID EP0729353A1; EP0879051A1; EP0904081A1; EP0998917A1; EP1033987A2; US5650173; US5654008; US5688801; US5770231; US5792477; US5916598; US5965168; US6077843; US6110503; US6110921; WO1995013799A1; WO1996031201A1; WO1997041837A2; WO1997044039A1; WO1998055148A1 IBM Patent Data
Indications neuroleptic, schizophrenia, bipolar disorder KeyOrganics Bioactives
Target Others Selleck Chemicals
Therapy schizopheria therapy SMDC Pharmakon

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 1300 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNH2_HUMAN Q12809 HERG, Human 1288.24955 0.27 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Voltage gated Potassium channels

Analogs ( Draw Identity 99% 90% 80% 70% )