General Information of the Compound
Compound ID
CP0405263
Compound Name
N-(1-adamantylmethyl)-5-chloro-2-piperidin-3-yloxypyrimidine-4-carboxamide
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Structure
Formula
C21H29ClN4O2
Molecular Weight
404.942
Canonical SMILES
Clc1cnc(OC2CCCNC2)nc1C(=O)NCC12CC3CC(CC(C3)C1)C2
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InChI
InChI=1S/C21H29ClN4O2/c22-17-11-24-20(28-16-2-1-3-23-10-16)26-18(17)19(27)25-12-21-7-13-4-14(8-21)6-15(5-13)9-21/h11,13-16,23H,1-10,12H2,(H,25,27)
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InChIKey
KNRQOCOCTRFYGX-UHFFFAOYSA-N
Physicochemical Property
logP
3.207
Rotatable Bonds
5
Heavy Atom Count
28
Polar Areas
76.14
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
28

"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: 23729879
ChEMBL ID
CHEMBL236860
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: PT03917, P2X purinoceptor 7
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 316.23 nM
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Protein ID: PT01449, P2X purinoceptor 7
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000040 THP-1 Homo sapiens (Human)  1
1
Kd = 251.19 nM
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