General Information of the Compound
Compound ID
CP0515546
Compound Name
N-benzyl-N-ethyl-2-(7-methyl-8-oxo-2-phenylpurin-9-yl)acetamide
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Synonyms
226954-04-7
AC 5216
AC-5216
AC1O5FL9
AC5216
AOB3568
BCP14398
BDBM50266889
CHEMBL513922
CTK4E9959
DTXSID40177220
EX-A1040
Emapunil
Emapunil [INN]
Emapunil(AC-5216)
GTPL8704
MolPort-005-943-292
N-Benzyl-N-ethyl-2-(7-methyl-8-oxo-2-phenyl-7,8-dihydro-9H-purin-9-yl)acetamide
N-benzyl-N-ethyl-2-(7-methyl-8-oxo-2-phenyl-7H-purin-9(8H)-yl)acetamide
N-benzyl-N-ethyl-2-(7-methyl-8-oxo-2-phenylpurin-9-yl)acetamide
NBMBIEOUVBHEBM-UHFFFAOYSA-N
OG837L732J
SCHEMBL4757030
SYN5155
UNII-OG837L732J
XBD-173
XBD173
ZINC602486
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Structure
Formula
C23H23N5O2
Molecular Weight
401.47
Canonical SMILES
CCN(Cc1ccccc1)C(=O)Cn1c2nc(ncc2n(C)c1=O)-c1ccccc1
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InChI
InChI=1S/C23H23N5O2/c1-3-27(15-17-10-6-4-7-11-17)20(29)16-28-22-19(26(2)23(28)30)14-24-21(25-22)18-12-8-5-9-13-18/h4-14H,3,15-16H2,1-2H3
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InChIKey
NBMBIEOUVBHEBM-UHFFFAOYSA-N
CAS
226954-04-7
Physicochemical Property
logP
2.8457
Rotatable Bonds
6
Heavy Atom Count
30
Polar Areas
73.02
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
30

"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: 6433109
SID: 14781360
ChEMBL ID
CHEMBL513922
DrugBank ID
DB12666
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: PT01817, Translocator protein
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T
 Cell Line Info 
Homo sapiens (Human)  2
1
Ki = 6.4 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
Ki = 31.3 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Emapunil )
Drug Name Emapunil
Company Dainippon; Novartis
Indication
Anxiety disorder
Discontinued in Phase 2
Target(s)
Translocator protein (TSPO)
 Target Info 
Agonist