General Information of the Compound
Compound ID
CP0397772
Compound Name
N-[4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]butyl]-1H-indole-2-carboxamide
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Structure
Formula
C25H32N4O2
Molecular Weight
420.557
Canonical SMILES
COc1ccccc1N1CCCN(CCCCNC(=O)c2cc3ccccc3[nH]2)CC1
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InChI
InChI=1S/C25H32N4O2/c1-31-24-12-5-4-11-23(24)29-16-8-15-28(17-18-29)14-7-6-13-26-25(30)22-19-20-9-2-3-10-21(20)27-22/h2-5,9-12,19,27H,6-8,13-18H2,1H3,(H,26,30)
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InChIKey
SCWHHXLTCHIVBS-UHFFFAOYSA-N
Physicochemical Property
logP
3.8988
Rotatable Bonds
8
Heavy Atom Count
31
Polar Areas
60.6
Hydrogen Bond Donor Count
2
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
CID: 71658074
ChEMBL ID
CHEMBL2386613
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: PT01005, D(2) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 138 nM
   TI
   LI
   LO
   TS
Protein ID: PT00943, D(3) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 2.5 nM
   TI
   LI
   LO
   TS
Protein ID: PT01161, D(4) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 161 nM
   TI
   LI
   LO
   TS