General Information of the Compound
Compound ID
CP0499118
Compound Name
CHEMBL1644604
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Formula
C20H20N2O
Molecular Weight
304.393
Canonical SMILES
N#Cc1cc(O[C@H]2C[C@@H]3CC[C@H](C2)N3)cc(c1)-c1ccccc1
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InChI
InChI=1S/C20H20N2O/c21-13-14-8-16(15-4-2-1-3-5-15)10-19(9-14)23-20-11-17-6-7-18(12-20)22-17/h1-5,8-10,17-18,20,22H,6-7,11-12H2/t17-,18+,20-
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InChIKey
QRRQVHBNSBQIBJ-OPVJXMOQSA-N
Physicochemical Property
logP
3.88708
Rotatable Bonds
3
Heavy Atom Count
23
Polar Areas
45.05
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
23

"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
SID: 26657094
ChEMBL ID
CHEMBL1644604
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 = 9550 nM
   TI
   LI
   LO
   TS
Protein ID: PT01026, Sodium-dependent noradrenaline transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000031 MDCK Canis lupus familiaris (Dog)  1
1
IC50 = 148 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 = 100 nM
   TI
   LI
   LO
   TS