General Information of the Compound
Compound ID
CP0245767
Compound Name
3-methoxy-9-aminomethyl-9,10-dihydroanthracene
    Show/Hide
Synonyms
1-(3-Methoxy-9,10-dihydroanthracen-9-yl)methanamine
1075741-20-6
3-METHOXY-9-AMINOMETHYL-9,10-DIHYDROANTHRACENE
3-Methoxy-9,10-dihydroanthracene-9-methanamine
3-methoxy-9-aminomethyl-9,10-dihydroanthracene
BDBM50131086
CHEMBL83081
DTXSID10648836
    Show/Hide
Structure
Formula
C16H17NO
Molecular Weight
239.318
Canonical SMILES
COc1ccc2C(CN)c3ccccc3Cc2c1
    Show/Hide
InChI
InChI=1S/C16H17NO/c1-18-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)16(15)10-17/h2-7,9,16H,8,10,17H2,1H3
    Show/Hide
InChIKey
DTEPCKRLYVEVEM-UHFFFAOYSA-N
Physicochemical Property
logP
2.69
Rotatable Bonds
2
Heavy Atom Count
18
Polar Areas
35.25
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
18

"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: 25138699
SID: 56465702
ChEMBL ID
CHEMBL83081
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: PT00825, 5-hydroxytryptamine receptor 2A
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000035 NIH 3T3
 Cell Line Info 
Mus musculus (Mouse)  1
1
Ki = 7.5 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 7.5 nM
Clinical Information about the Compound
Drug 1 ( 3-methoxy-9-aminomethyl-9,10-dihydroanthracene )
Drug Name 3-methoxy-9-aminomethyl-9,10-dihydroanthracene
Target(s)
5-HT 2A receptor (HTR2A)
 Target Info 
Inhibitor