General Information of the Compound
Compound ID
CP0849192
Compound Name
N-(2-(2-((1H-indol-1-yl)methyl)-5-methoxy-1H-indol-3-yl)ethyl)cyclobutanecarboxamide
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Structure
Formula
C25H27N3O2
Molecular Weight
401.51
Canonical SMILES
COc1ccc2[nH]c(Cn3ccc4ccccc43)c(CCNC(=O)C3CCC3)c2c1
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InChI
InChI=1S/C25H27N3O2/c1-30-19-9-10-22-21(15-19)20(11-13-26-25(29)18-6-4-7-18)23(27-22)16-28-14-12-17-5-2-3-8-24(17)28/h2-3,5,8-10,12,14-15,18,27H,4,6-7,11,13,16H2,1H3,(H,26,29)
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InChIKey
CXDRPXJUUGRSQE-UHFFFAOYSA-N
Physicochemical Property
logP
4.6383
Rotatable Bonds
7
Heavy Atom Count
30
Polar Areas
59.05
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
30

"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: 90666304
ChEMBL ID
CHEMBL3219325
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: PT01843, Melatonin receptor type 1A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 57.54 nM
   TI
   LI
   LO
   TS
Protein ID: PT02174, Melatonin receptor type 1B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 81.28 nM
   TI
   LI
   LO
   TS