General Information of the Compound
Compound ID
CP0007247
Compound Name
7-methoxy-3-(4-phenylbutyl)-2,3,4,5-tetrahydro-1H-benzo[d]azepin-1-ol
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Structure
Formula
C21H27NO2
Molecular Weight
325.452
Canonical SMILES
COc1ccc2C(O)CN(CCCCc3ccccc3)CCc2c1
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InChI
InChI=1S/C21H27NO2/c1-24-19-10-11-20-18(15-19)12-14-22(16-21(20)23)13-6-5-9-17-7-3-2-4-8-17/h2-4,7-8,10-11,15,21,23H,5-6,9,12-14,16H2,1H3
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InChIKey
NXWYICVCGHHJOR-UHFFFAOYSA-N
Physicochemical Property
logP
3.6096
Rotatable Bonds
6
Heavy Atom Count
24
Polar Areas
32.7
Hydrogen Bond Donor Count
1
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: 46845430
SID: 99232314
ChEMBL ID
CHEMBL1289403
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: PT02751, Glutamate receptor ionotropic, NMDA 2B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000101 L-M(TK-) Mus musculus (Mouse)  2
1
Ki = 5.4 nM
   TI
   LI
   LO
   TS
2
Ki = 706 nM
   TI
   LI
   LO
   TS