General Information of the Compound
Compound ID
CP0663406
Compound Name
(S)-N-Methyl-N-(3,4,5-trimethoxybenzyl)-8-aminopentacyclo[5.4.0.02,6.03,10.05,9]undecane
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Structure
Formula
C22H29NO3
Molecular Weight
355.478
Canonical SMILES
COc1cc(CN(C)[C@H]2C3C4CC5C6C4CC3C6C52)cc(OC)c1OC
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InChI
InChI=1S/C22H29NO3/c1-23(9-10-5-15(24-2)22(26-4)16(6-10)25-3)21-18-12-8-13-17-11(12)7-14(18)19(17)20(13)21/h5-6,11-14,17-21H,7-9H2,1-4H3/t11?,12?,13?,14?,17?,18?,19?,20?,21-/m0/s1
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InChIKey
ZFZXJOHWFSRUAO-LLOIJXFCSA-N
Physicochemical Property
logP
3.2906
Rotatable Bonds
6
Heavy Atom Count
26
Polar Areas
30.93
Hydrogen Bond Donor Count
0
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).

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PubChem ID
CID: 73355420
ChEMBL ID
CHEMBL2432061
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: PT00884, Sodium-dependent dopamine transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki > 10000 nM
   TI
   LI
   LO
   TS
Protein ID: PT00871, Sodium-dependent serotonin transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki > 10000 nM
   TI
   LI
   LO
   TS