General Information of the Compound
Compound ID
CP0893997
Compound Name
3-((5S,8R,11R)-11-benzyl-6,9,12-trioxo-5-propyl-3,4,5,6,7,8,9,10,11,12,13,14,15,16-tetradecahydro-2H-benzo[q][1,4,7,10,13]oxatetraazacyclooctadecin-8-yl)propanoic acid
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Structure
Formula
C30H40N4O6
Molecular Weight
552.672
Canonical SMILES
CCC[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCC(=O)O)NC1=O
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InChI
InChI=1S/C30H40N4O6/c1-2-9-23-29(38)33-24(15-16-27(35)36)30(39)34-25(20-21-10-4-3-5-11-21)28(37)32-17-8-13-22-12-6-7-14-26(22)40-19-18-31-23/h3-7,10-12,14,23-25,31H,2,8-9,13,15-20H2,1H3,(H,32,37)(H,33,38)(H,34,39)(H,35,36)/t23-,24+,25+/m0/s1
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InChIKey
RQHAZYGRGQPNHH-ISJGIBHGSA-N
Physicochemical Property
logP
1.9632
Rotatable Bonds
7
Heavy Atom Count
40
Polar Areas
145.86
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
6
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: 134154632
ChEMBL ID
CHEMBL3957233
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