General Information of the Compound
Compound ID
CP0449716
Compound Name
(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-7-(1H-1,2,3-triazol-1-yl)-1,2,3,4-tetrahydronaphthalen-1-amine
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Structure
Formula
C19H18Cl2N4
Molecular Weight
373.287
Canonical SMILES
CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(cc12)-n1ccnn1
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InChI
InChI=1S/C19H18Cl2N4/c1-22-19-7-5-14(12-2-6-17(20)18(21)10-12)15-4-3-13(11-16(15)19)25-9-8-23-24-25/h2-4,6,8-11,14,19,22H,5,7H2,1H3/t14-,19-/m0/s1
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InChIKey
FPQRVMRURWGBHW-LIRRHRJNSA-N
Physicochemical Property
logP
4.7603
Rotatable Bonds
3
Heavy Atom Count
25
Polar Areas
42.74
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
25

"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: 44408664
ChEMBL ID
CHEMBL439337
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
IC50 = 220 nM
   TI
   LI
   LO
   TS
Protein ID: PT01026, Sodium-dependent noradrenaline transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 650 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
IC50 = 5 nM
   TI
   LI
   LO
   TS