General Information of the Compound
Compound ID
CP0577863
Compound Name
US9409917, 91
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Structure
Formula
C21H25N5O3
Molecular Weight
395.463
Canonical SMILES
O=C(NCC(N1CCOCC1)c1cnc(nc1)C1CC1)C1COc2ncccc12
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InChI
InChI=1S/C21H25N5O3/c27-20(17-13-29-21-16(17)2-1-5-22-21)25-12-18(26-6-8-28-9-7-26)15-10-23-19(24-11-15)14-3-4-14/h1-2,5,10-11,14,17-18H,3-4,6-9,12-13H2,(H,25,27)
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InChIKey
UUSNDWTVEVANBB-UHFFFAOYSA-N
Physicochemical Property
logP
1.4147
Rotatable Bonds
6
Heavy Atom Count
29
Polar Areas
89.47
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
29

"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: 71699498
ChEMBL ID
CHEMBL3982903
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: PT01449, P2X purinoceptor 7
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 215 nM
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