General Information of the Compound
Compound ID
CP0454615
Compound Name
1-[2-(4-Methyl-[1,4]diazepan-1-yl)-ethyl]-6-thiophen-3-yl-1H-indole
    Show/Hide
Structure
Formula
C20H25N3S
Molecular Weight
339.508
Canonical SMILES
CN1CCCN(CCn2ccc3ccc(cc23)-c2ccsc2)CC1
    Show/Hide
InChI
InChI=1S/C20H25N3S/c1-21-7-2-8-22(11-10-21)12-13-23-9-5-17-3-4-18(15-20(17)23)19-6-14-24-16-19/h3-6,9,14-16H,2,7-8,10-13H2,1H3
    Show/Hide
InChIKey
JNDHOBPZAWAQFJ-UHFFFAOYSA-N
Physicochemical Property
logP
4.0073
Rotatable Bonds
4
Heavy Atom Count
24
Polar Areas
11.41
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
24

"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: 44460724
ChEMBL ID
CHEMBL81684
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: PT00941, 5-hydroxytryptamine receptor 7
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 109 nM
   TI
   LI
   LO
   TS