General Information of the Compound
Compound ID
CP0043886
Compound Name
1-[2-(benzhydrylideneamino)oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
    Show/Hide
Synonyms
1-(2-Benzhydrylideneaminooxy-ethyl)-1,2,5,6-tetrahydro-pyridine-3-carboxylic acid
159094-94-7
3-Pyridinecarboxylic acid, 1-(2-(((diphenylmethylene)amino)oxy)ethyl)-1,2,5,6-tetrahydro-
AC1L1IC7
AKOS030543350
BDBM50080344
BDBM50426075
BGU9MZ2G30
BPBio1_000948
Biomol-NT_000271
CCG-204962
CHEBI:92744
CHEMBL473104
CTK0H8642
DTXSID30166582
E-6276
GTPL4669
LS-187291
Lopac-N-142
Lopac0_000880
NCGC00015712-01
NCGC00015712-02
NCGC00015712-03
NCGC00015712-04
NCGC00015712-05
NCGC00025293-01
NCGC00025293-02
NCGC00025293-03
SCHEMBL5969062
Tocris-1779
UNII-BGU9MZ2G30
ZINC1534967
    Show/Hide
Structure
Formula
C21H22N2O3
Molecular Weight
350.418
Canonical SMILES
OC(=O)C1=CCCN(CCON=C(c2ccccc2)c2ccccc2)C1
    Show/Hide
InChI
InChI=1S/C21H22N2O3/c24-21(25)19-12-7-13-23(16-19)14-15-26-22-20(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-12H,7,13-16H2,(H,24,25)
    Show/Hide
InChIKey
NGNALWDRPKNJGR-UHFFFAOYSA-N
Physicochemical Property
logP
3.1723
Rotatable Bonds
7
Heavy Atom Count
26
Polar Areas
62.13
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
26

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 4515
SID: 14827723
ChEMBL ID
CHEMBL473104
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: PT03285, Sodium- and chloride-dependent GABA transporter 1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  3
1
IC50 = 147.91 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 <= 530 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
3
Kd = 26.5 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( E-6276 )
Drug Name E-6276
Company Esteve
Indication
Schizophrenia
Terminated
Target(s)
Opioid receptor sigma 1 (OPRS1)
 Target Info 
Binder