General Information of the Compound
Compound ID
CP0378061
Compound Name
(S)-1-Methyl-2-(2,3,8,9-tetrahydro-7H-pyrano[2,3-g]indol-1-yl)-ethylamine
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Structure
Formula
C14H20N2O
Molecular Weight
232.327
Canonical SMILES
C[C@H](N)CN1CCc2ccc3OCCCc3c12
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InChI
InChI=1S/C14H20N2O/c1-10(15)9-16-7-6-11-4-5-13-12(14(11)16)3-2-8-17-13/h4-5,10H,2-3,6-9,15H2,1H3/t10-/m0/s1
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InChIKey
LCJLJRDYLZEDEL-JTQLQIEISA-N
Physicochemical Property
logP
1.7213
Rotatable Bonds
2
Heavy Atom Count
17
Polar Areas
38.49
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
17

"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: 9881119
SID: 14847251
ChEMBL ID
CHEMBL80482
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
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 = 125 nM
   TI
   LI
   LO
   TS
Protein ID: PT01019, 5-hydroxytryptamine receptor 2B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 = 36 nM
   TI
   LI
   LO
   TS
Protein ID: PT00939, 5-hydroxytryptamine receptor 2C
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 = 28 nM
   TI
   LI
   LO
   TS