General Information of the Compound
Compound ID
CP0372375
Compound Name
2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-(4-methoxyphenyl)-1,3-thiazole
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Structure
Formula
C24H25ClN2OS
Molecular Weight
424.997
Canonical SMILES
COc1ccc(cc1)-c1cnc(s1)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(Cl)cc1)N2C
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InChI
InChI=1S/C24H25ClN2OS/c1-27-18-9-12-21(27)23(20(13-18)15-3-7-17(25)8-4-15)24-26-14-22(29-24)16-5-10-19(28-2)11-6-16/h3-8,10-11,14,18,20-21,23H,9,12-13H2,1-2H3/t18-,20+,21+,23-/m0/s1
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InChIKey
PQQIGLGAWBKHRP-NQAVQENRSA-N
Physicochemical Property
logP
6.206
Rotatable Bonds
4
Heavy Atom Count
29
Polar Areas
25.36
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
29

"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: 16748006
SID: 26734062
ChEMBL ID
CHEMBL227233
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)  2
1
IC50 = 38 nM
   TI
   LI
   LO
   TS
2
Ki = 8.6 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)  2
1
IC50 = 620 nM
   TI
   LI
   LO
   TS
2
Ki = 1270 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)  2
1
IC50 = 6700 nM
   TI
   LI
   LO
   TS
2
Ki = 5200 nM
   TI
   LI
   LO
   TS