General Information of the Compound
Compound ID
CP0848574
Compound Name
(3aS,6S,20S)-6-benzyl-20-isobutyl-3,3a,5,6,8,9,10,11,17,18,19,20-dodecahydro-1H-benzo[q]pyrrolo[1,2-g][1,4,7,10,13]oxatetraazacyclooctadecine-4,7,21(2H)-trione
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Structure
Formula
C31H42N4O4
Molecular Weight
534.701
Canonical SMILES
CC(C)C[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
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InChI
InChI=1S/C31H42N4O4/c1-22(2)20-26-31(38)35-18-9-14-27(35)30(37)34-25(21-23-10-4-3-5-11-23)29(36)33-16-8-13-24-12-6-7-15-28(24)39-19-17-32-26/h3-7,10-12,15,22,25-27,32H,8-9,13-14,16-21H2,1-2H3,(H,33,36)(H,34,37)/t25-,26-,27-/m0/s1
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InChIKey
QGVGJQDOJRVJMM-QKDODKLFSA-N
Physicochemical Property
logP
2.8506
Rotatable Bonds
4
Heavy Atom Count
39
Polar Areas
99.77
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
39

"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: 57528291
ChEMBL ID
CHEMBL3974776
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