General Information of the Compound
Compound ID
CP0767324
Compound Name
(S)-6-((1-(2-Methoxyethyl)piperidin-3-yl)methyl)-2-(3-methoxyphenyl)-5-(2-methylpyridin-3-yl)-2H-pyrazolo[4,3-d]pyrimidin-7(6H)-one
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Structure
Formula
C27H32N6O3
Molecular Weight
488.592
Canonical SMILES
COCCN1CCC[C@H](Cn2c(-c3cccnc3C)nc3cn(-c4cccc(OC)c4)nc3c2=O)C1
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InChI
InChI=1S/C27H32N6O3/c1-19-23(10-5-11-28-19)26-29-24-18-33(21-8-4-9-22(15-21)36-3)30-25(24)27(34)32(26)17-20-7-6-12-31(16-20)13-14-35-2/h4-5,8-11,15,18,20H,6-7,12-14,16-17H2,1-3H3/t20-/m0/s1
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InChIKey
HGVSWJDEILCQIP-FQEVSTJZSA-N
Physicochemical Property
logP
3.31962
Rotatable Bonds
8
Heavy Atom Count
36
Polar Areas
87.3
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
9
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: 90666018
ChEMBL ID
CHEMBL3218891
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 = 6.1 nM
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