General Information of the Compound
Compound ID
CP0867089
Compound Name
(5S,11S)-11-benzhydryl-5-isobutyl-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
C38H46N4O4
Molecular Weight
622.81
Canonical SMILES
CC(C)C[C@@H]1NCCOc2ccccc2/C=C\CNC(=O)[C@H](C(c2ccccc2)c2ccccc2)NC(=O)C2(CCCC2)NC1=O
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InChI
InChI=1S/C38H46N4O4/c1-27(2)26-31-35(43)42-38(21-11-12-22-38)37(45)41-34(33(29-15-5-3-6-16-29)30-17-7-4-8-18-30)36(44)40-23-13-19-28-14-9-10-20-32(28)46-25-24-39-31/h3-10,13-20,27,31,33-34,39H,11-12,21-26H2,1-2H3,(H,40,44)(H,41,45)(H,42,43)/b19-13-/t31-,34-/m0/s1
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InChIKey
XZJCZSGMPFNWQT-OCFRFJKTSA-N
Physicochemical Property
logP
4.9586
Rotatable Bonds
5
Heavy Atom Count
46
Polar Areas
108.56
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
5
Complexity
46

"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: 134139134
ChEMBL ID
CHEMBL3918996
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 > 1000 nM
   TI
   LI
   LO
   TS