General Information of the Compound
Compound ID
CP0391946
Compound Name
2-[4,4-diphenylbut-3-enyl(methyl)amino]-4-hydroxy-N-[(4-methylphenyl)methyl]butanamide
    Show/Hide
Structure
Formula
C29H34N2O2
Molecular Weight
442.603
Canonical SMILES
CN(CCC=C(c1ccccc1)c1ccccc1)C(CCO)C(=O)NCc1ccc(C)cc1
    Show/Hide
InChI
InChI=1S/C29H34N2O2/c1-23-15-17-24(18-16-23)22-30-29(33)28(19-21-32)31(2)20-9-14-27(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-18,28,32H,9,19-22H2,1-2H3,(H,30,33)
    Show/Hide
InChIKey
VEPFRORGXQDQSV-UHFFFAOYSA-N
Physicochemical Property
logP
4.81602
Rotatable Bonds
11
Heavy Atom Count
33
Polar Areas
52.57
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
33

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 71769915
ChEMBL ID
CHEMBL2414179
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)  1
1
IC50 = 22387.21 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 = 14454.4 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 = 11748.98 nM
   TI
   LI
   LO
   TS