General Information of the Compound
Compound ID
CP0486696
Compound Name
1-(2-(2-chlorophenyl)-1-phenylethyl)-1,4-diazepane
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Structure
Formula
C19H23ClN2
Molecular Weight
314.86
Canonical SMILES
Clc1ccccc1CC(N1CCCNCC1)c1ccccc1
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InChI
InChI=1S/C19H23ClN2/c20-18-10-5-4-9-17(18)15-19(16-7-2-1-3-8-16)22-13-6-11-21-12-14-22/h1-5,7-10,19,21H,6,11-15H2
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InChIKey
ZASFISMVWZDDES-UHFFFAOYSA-N
Physicochemical Property
logP
3.9191
Rotatable Bonds
4
Heavy Atom Count
22
Polar Areas
15.27
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
22

"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: 44414859
ChEMBL ID
CHEMBL212877
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: PT01026, Sodium-dependent noradrenaline transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 76 nM
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   LI
   LO
   TS
Protein ID: PT00871, Sodium-dependent serotonin transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 42 nM
   TI
   LI
   LO
   TS