General Information of the Compound
Compound ID
CP0884346
Compound Name
5-(8-Acetyl-8-azabicyclo[3.2.1]oct-3-en-3-yl)-N-(((S)-2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methyl)-2-(((2,3-dihydrobenzofuran-6-yl)methyl)amino)nicotinamide
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Structure
Formula
C34H36N4O5
Molecular Weight
580.685
Canonical SMILES
CC(=O)N1C[C@@H]2C=C(c3cnc(NCc4ccc5c(c4)OCC5)c(C(=O)NC[C@H]4COc5ccccc5O4)c3)C[C@H]1CC2
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InChI
InChI=1S/C34H36N4O5/c1-21(39)38-19-23-7-9-27(38)14-25(12-23)26-15-29(34(40)37-18-28-20-42-30-4-2-3-5-31(30)43-28)33(36-17-26)35-16-22-6-8-24-10-11-41-32(24)13-22/h2-6,8,12-13,15,17,23,27-28H,7,9-11,14,16,18-20H2,1H3,(H,35,36)(H,37,40)/t23-,27+,28-/m0/s1
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InChIKey
YAIYAMAFXPLZQQ-LBNPDIFZSA-N
Physicochemical Property
logP
4.6126
Rotatable Bonds
7
Heavy Atom Count
43
Polar Areas
102.02
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
43

"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: 122182043
ChEMBL ID
CHEMBL3593632
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: PT01155, Growth hormone secretagogue receptor type 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 0.39 nM
   TI
   LI
   LO
   TS
Protein ID: PT04916, Growth hormone secretagogue receptor type 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 0.96 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 47 nM
   TI
   LI
   LO
   TS