General Information of the Compound
Compound ID
CP0883416
Compound Name
(5S,11S)-11-(4-chlorobenzyl)-5-cyclopropyl-2,3,4,5,10,11,13,14-octahydrospiro[benzo[q][1,4,7,10,13]oxatetraazacyclooctadecine-8,1'-cyclopentane]-6,9,12(7H)-trione
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Structure
Formula
C31H37ClN4O4
Molecular Weight
565.114
Canonical SMILES
O=C1NC/C=C\c2ccccc2OCCN[C@@H](C2CC2)C(=O)NC2(CCCC2)C(=O)N[C@H]1Cc1ccc(Cl)cc1
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InChI
InChI=1S/C31H37ClN4O4/c32-24-13-9-21(10-14-24)20-25-28(37)34-17-5-7-22-6-1-2-8-26(22)40-19-18-33-27(23-11-12-23)29(38)36-31(30(39)35-25)15-3-4-16-31/h1-2,5-10,13-14,23,25,27,33H,3-4,11-12,15-20H2,(H,34,37)(H,35,39)(H,36,38)/b7-5-/t25-,27-/m0/s1
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InChIKey
FGFVMPRXEPPQNH-PGIHPJEQSA-N
Physicochemical Property
logP
3.3865
Rotatable Bonds
3
Heavy Atom Count
40
Polar Areas
108.56
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
5
Complexity
40

"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: 134155239
ChEMBL ID
CHEMBL3958460
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
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
EC50 = 1 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 10 nM
   TI
   LI
   LO
   TS