General Information of the Compound
Compound ID
CP0460109
Compound Name
N'-quinolin-5-yladamantane-1-carbohydrazide
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Structure
Formula
C20H23N3O
Molecular Weight
321.424
Canonical SMILES
O=C(NNc1cccc2ncccc12)C12CC3CC(CC(C3)C1)C2
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InChI
InChI=1S/C20H23N3O/c24-19(20-10-13-7-14(11-20)9-15(8-13)12-20)23-22-18-5-1-4-17-16(18)3-2-6-21-17/h1-6,13-15,22H,7-12H2,(H,23,24)
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InChIKey
ZQKFSJQXALUJCS-UHFFFAOYSA-N
Physicochemical Property
logP
3.8943
Rotatable Bonds
3
Heavy Atom Count
24
Polar Areas
54.02
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
24

"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: 11955601
SID: 17399554
ChEMBL ID
CHEMBL497967
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
CL000040 THP-1 Homo sapiens (Human)  1
1
IC50 = 5.012 nM
   TI
   LI
   LO
   TS
CL000094 1321N1 Homo sapiens (Human)  2
1
IC50 = 10 nM
   TI
   LI
   LO
   TS
2
IC50 = 10.23 nM
   TI
   LI
   LO
   TS
Protein ID: PT03917, P2X purinoceptor 7
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000094 1321N1 Homo sapiens (Human)  1
1
IC50 = 44.67 nM
   TI
   LI
   LO
   TS