General Information of the Compound
Compound ID
CP0475887
Compound Name
1-[4-(1,3-benzodioxol-5-yl)-4,4-bis(4-methoxyphenyl)but-2-ynyl]piperidine-3-carboxylic acid
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Structure
Formula
C31H31NO6
Molecular Weight
513.59
Canonical SMILES
COc1ccc(cc1)C(C#CCN1CCCC(C1)C(O)=O)(c1ccc(OC)cc1)c1ccc2OCOc2c1
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InChI
InChI=1S/C31H31NO6/c1-35-26-11-6-23(7-12-26)31(24-8-13-27(36-2)14-9-24,25-10-15-28-29(19-25)38-21-37-28)16-4-18-32-17-3-5-22(20-32)30(33)34/h6-15,19,22H,3,5,17-18,20-21H2,1-2H3,(H,33,34)
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InChIKey
NOYSCUPUTSHLKX-UHFFFAOYSA-N
Physicochemical Property
logP
4.5669
Rotatable Bonds
7
Heavy Atom Count
38
Polar Areas
77.46
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
38

"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: 145962402
ChEMBL ID
CHEMBL4128299
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: PT03285, Sodium- and chloride-dependent GABA transporter 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 = 22908.68 nM
   TI
   LI
   LO
   TS
2
Ki = 4897.79 nM
   TI
   LI
   LO
   TS
Protein ID: PT03705, Sodium- and chloride-dependent GABA transporter 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 41686.94 nM
   TI
   LI
   LO
   TS
Protein ID: PT03076, Sodium- and chloride-dependent GABA transporter 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 51286.14 nM
   TI
   LI
   LO
   TS