General Information of the Compound
Compound ID
CP0875145
Compound Name
(4aS,7R,10R)-10-benzyl-6,7-dimethyl-2,3,4,4a,6,7,9,10,12,13,14,15,21,22-tetradecahydrobenzo[q]pyrido[1,2-d][1,4,7,10,13]oxatetraazacyclooctadecine-5,8,11(1H)-trione
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Structure
Formula
C30H40N4O4
Molecular Weight
520.674
Canonical SMILES
C[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCc2ccccc2OCCN2CCCC[C@H]2C(=O)N1C
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InChI
InChI=1S/C30H40N4O4/c1-22-28(35)32-25(21-23-11-4-3-5-12-23)29(36)31-17-10-14-24-13-6-7-16-27(24)38-20-19-34-18-9-8-15-26(34)30(37)33(22)2/h3-7,11-13,16,22,25-26H,8-10,14-15,17-21H2,1-2H3,(H,31,36)(H,32,35)/t22-,25-,26+/m1/s1
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InChIKey
UUAYKJJJWSQNCV-RCXJIHSJSA-N
Physicochemical Property
logP
2.5567
Rotatable Bonds
2
Heavy Atom Count
38
Polar Areas
90.98
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
38

"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: 57528321
ChEMBL ID
CHEMBL3983626
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 > 1000 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 10 nM
   TI
   LI
   LO
   TS