General Information of the Compound
Compound ID
CP0873135
Compound Name
5-sec-butyl-11-(hydroxymethyl)-7-methyl-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
C27H40N4O5
Molecular Weight
500.64
Canonical SMILES
CCC(C)[C@@H]1NCCOc2ccccc2/C=C\CNC(=O)C(CO)NC(=O)C2(CCCC2)N(C)C1=O
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InChI
InChI=1S/C27H40N4O5/c1-4-19(2)23-25(34)31(3)27(13-7-8-14-27)26(35)30-21(18-32)24(33)29-15-9-11-20-10-5-6-12-22(20)36-17-16-28-23/h5-6,9-12,19,21,23,28,32H,4,7-8,13-18H2,1-3H3,(H,29,33)(H,30,35)/b11-9-/t19?,21?,23-/m0/s1
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InChIKey
SBBUIYJZRVFGCU-BNXTWNJFSA-N
Physicochemical Property
logP
1.461
Rotatable Bonds
3
Heavy Atom Count
36
Polar Areas
120
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
6
Complexity
36

"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: 134141198
ChEMBL ID
CHEMBL3925885
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 > 500 nM
   TI
   LI
   LO
   TS