General Information of the Compound
Compound ID
CP0903934
Compound Name
2-(3-Methoxyphenyl)-5-(2-methylpyridin-3-yl)-6-(((3S)-1-((tetrahydro-2H-pyran-2-yl)methyl)piperidin-3-yl)methyl)-2H-pyrazolo[4,3-d]pyrimidin-7(6H)-one
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Structure
Formula
C30H36N6O3
Molecular Weight
528.657
Canonical SMILES
COc1cccc(-n2cc3nc(-c4cccnc4C)n(C[C@H]4CCCN(CC5CCCCO5)C4)c(=O)c3n2)c1
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InChI
InChI=1S/C30H36N6O3/c1-21-26(12-6-13-31-21)29-32-27-20-36(23-9-5-11-24(16-23)38-2)33-28(27)30(37)35(29)18-22-8-7-14-34(17-22)19-25-10-3-4-15-39-25/h5-6,9,11-13,16,20,22,25H,3-4,7-8,10,14-15,17-19H2,1-2H3/t22-,25?/m0/s1
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InChIKey
DXSXKWAMIQXRGJ-XADRRFQNSA-N
Physicochemical Property
logP
4.24232
Rotatable Bonds
7
Heavy Atom Count
39
Polar Areas
87.3
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
9
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: 90666022
ChEMBL ID
CHEMBL3218895
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
IC50 = 120 nM
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