General Information of the Compound
Compound ID
CP0851204
Compound Name
(R)-11-benzyl-7-methyl-4,5,7,8,10,11,13,14,15,16-decahydro-2H-benzo[q][1,4,7,10,13]oxatetraazacyclooctadecine-6,9,12(3H)-trione
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Structure
Formula
C25H32N4O4
Molecular Weight
452.555
Canonical SMILES
CN1CC(=O)N[C@H](Cc2ccccc2)C(=O)NCCCc2ccccc2OCCNCC1=O
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InChI
InChI=1S/C25H32N4O4/c1-29-18-23(30)28-21(16-19-8-3-2-4-9-19)25(32)27-13-7-11-20-10-5-6-12-22(20)33-15-14-26-17-24(29)31/h2-6,8-10,12,21,26H,7,11,13-18H2,1H3,(H,27,32)(H,28,30)/t21-/m1/s1
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InChIKey
RVWPSKRHNHFEFB-OAQYLSRUSA-N
Physicochemical Property
logP
0.9033
Rotatable Bonds
2
Heavy Atom Count
33
Polar Areas
99.77
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
33

"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: 134143505
ChEMBL ID
CHEMBL3913130
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
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki > 10000 nM
   TI
   LI
   LO
   TS