General Information of the Compound
Compound ID
CP0396732
Compound Name
4-[[(R)-[(S)-(4-bromophenyl)-phenylmethyl]sulfinyl]methyl]-1,3-thiazole
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Structure
Formula
C17H14BrNOS2
Molecular Weight
392.343
Canonical SMILES
[O-][S@+](Cc1cscn1)[C@@H](c1ccccc1)c1ccc(Br)cc1
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InChI
InChI=1S/C17H14BrNOS2/c18-15-8-6-14(7-9-15)17(13-4-2-1-3-5-13)22(20)11-16-10-21-12-19-16/h1-10,12,17H,11H2/t17-,22+/m0/s1
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InChIKey
AULDNIRJFAYHPL-HTAPYJJXSA-N
Physicochemical Property
logP
4.9439
Rotatable Bonds
5
Heavy Atom Count
22
Polar Areas
35.95
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
22

"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: 155519210
ChEMBL ID
CHEMBL4447377
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 = 63710 nM
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