General Information of the Compound
Compound ID
CP0475094
Compound Name
N-[(1-cyclohexyltetrazol-5-yl)methyl]-3,3-diphenylprop-2-en-1-amine
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Structure
Formula
C23H27N5
Molecular Weight
373.504
Canonical SMILES
C(NCc1nnnn1C1CCCCC1)C=C(c1ccccc1)c1ccccc1
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InChI
InChI=1S/C23H27N5/c1-4-10-19(11-5-1)22(20-12-6-2-7-13-20)16-17-24-18-23-25-26-27-28(23)21-14-8-3-9-15-21/h1-2,4-7,10-13,16,21,24H,3,8-9,14-15,17-18H2
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InChIKey
LLRBBEMPODQJJC-UHFFFAOYSA-N
Physicochemical Property
logP
4.3998
Rotatable Bonds
7
Heavy Atom Count
28
Polar Areas
55.63
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
28

"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: 57397386
ChEMBL ID
CHEMBL1917043
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: 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 = 24547.09 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 = 18197.01 nM
   TI
   LI
   LO
   TS