General Information of the Compound
Compound ID
CP0921116
Compound Name
(5S,11S)-11-benzyl-5-methyl-2,3,4,5,10,11,13,14,15,16-decahydrospiro[benzo[q][1,4,7,10,13]oxatetraazacyclooctadecine-8,1'-cyclopentane]-6,9,12(7H)-trione
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Structure
Formula
C29H38N4O4
Molecular Weight
506.647
Canonical SMILES
C[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCCC2)NC1=O
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InChI
InChI=1S/C29H38N4O4/c1-21-26(34)33-29(15-7-8-16-29)28(36)32-24(20-22-10-3-2-4-11-22)27(35)31-17-9-13-23-12-5-6-14-25(23)37-19-18-30-21/h2-6,10-12,14,21,24,30H,7-9,13,15-20H2,1H3,(H,31,35)(H,32,36)(H,33,34)/t21-,24-/m0/s1
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InChIKey
DDMBPWRTMCJGTO-URXFXBBRSA-N
Physicochemical Property
logP
2.2624
Rotatable Bonds
2
Heavy Atom Count
37
Polar Areas
108.56
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
5
Complexity
37

"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: 134145920
ChEMBL ID
CHEMBL3942554
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 = 100 nM
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