General Information of the Compound
Compound ID
CP0061526
Compound Name
1-(4-{3-[4-(6-Fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-propoxy}-3-methoxy-phenyl)-ethanone
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Synonyms
1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
4'-(3-(4-(6-Fluoro-1,2-benzisoxazol-3-yl)piperidino)propoxy)-3'-methoxyacetophenone
Fanapt
Fanapt (TN)
Fanapta
Fanapta, Zomaril, Iloperidone
Fiapta
HP 873
HP-873
ILO-522
Iloperidone
Iloperidone (USAN/INN)
Iloperidone [USAN:INN]
Zomaril
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Structure
Formula
C24H27FN2O4
Molecular Weight
426.488
Canonical SMILES
COc1cc(ccc1OCCCN1CCC(CC1)c1noc2cc(F)ccc12)C(C)=O
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InChI
InChI=1S/C24H27FN2O4/c1-16(28)18-4-7-21(23(14-18)29-2)30-13-3-10-27-11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)31-26-24/h4-7,14-15,17H,3,8-13H2,1-2H3
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InChIKey
XMXHEBAFVSFQEX-UHFFFAOYSA-N
CAS
133454-47-4
Physicochemical Property
logP
4.8266
Rotatable Bonds
8
Heavy Atom Count
31
Polar Areas
64.8
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
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: 71360
SID: 14905142
ChEMBL ID
CHEMBL14376
DrugBank ID
DB04946
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: PT04542, Bile salt export pump
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 23400 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Iloperidone )
Drug Name Iloperidone
Company Vanda Pharmaceuticals
Indication
Schizophrenia
Approved
Target(s)
5-HT 2A receptor (HTR2A)
 Target Info 
Antagonist
Dopamine D2 receptor (D2R)
 Target Info 
Antagonist