General Information of the Compound
Compound ID
CP0484507
Compound Name
US8598357, 26
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Formula
C24H32F2N2O3
Molecular Weight
434.527
Canonical SMILES
FC1(F)CC1C(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2cccc3OCOc23)CC1
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InChI
InChI=1S/C24H32F2N2O3/c25-24(26)14-20(24)23(29)27-18-6-4-16(5-7-18)8-11-28-12-9-17(10-13-28)19-2-1-3-21-22(19)31-15-30-21/h1-3,16-18,20H,4-15H2,(H,27,29)/t16-,18-,20?
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InChIKey
GACXEIRXCURUID-QNRJLKAHSA-N
Physicochemical Property
logP
4.315
Rotatable Bonds
6
Heavy Atom Count
31
Polar Areas
50.8
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
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
SID: 144214712
ChEMBL ID
CHEMBL3664839
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: PT00825, 5-hydroxytryptamine receptor 2A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000065 HEK293-EBNA Homo sapiens (Human)  1
1
Ki = 26.67 nM
   TI
   LI
   LO
   TS
Protein ID: PT01005, D(2) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000065 HEK293-EBNA Homo sapiens (Human)  1
1
Ki = 194.24 nM
   TI
   LI
   LO
   TS
Protein ID: PT00943, D(3) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000065 HEK293-EBNA Homo sapiens (Human)  1
1
Ki = 7.72 nM
   TI
   LI
   LO
   TS