General Information of the Compound
Compound ID
CP0903110
Compound Name
2-(2-{[2-(1H-1,3-Benzodiazol-2-yl)ethyl](methyl)amino}ethyl)-N-[(3-fluoropyridin-2-yl)methyl]-1,3-thiazole-4-carboxamide trihydrochloride
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Structure
Formula
C22H26Cl3FN6OS
Molecular Weight
547.915
Canonical SMILES
CN(CCc1nc2ccccc2[nH]1)CCc1nc(C(=O)NCc2ncccc2F)cs1.Cl.Cl.Cl
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InChI
InChI=1S/C22H23FN6OS.3ClH/c1-29(11-8-20-26-16-6-2-3-7-17(16)27-20)12-9-21-28-19(14-31-21)22(30)25-13-18-15(23)5-4-10-24-18;;;/h2-7,10,14H,8-9,11-13H2,1H3,(H,25,30)(H,26,27);3*1H
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InChIKey
KOIGSBPITDSTGK-UHFFFAOYSA-N
Physicochemical Property
logP
4.4659
Rotatable Bonds
9
Heavy Atom Count
34
Polar Areas
86.8
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
34

"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: 140928401
ChEMBL ID
CHEMBL4593350
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: PT06104, Solute carrier family 40 member 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
EC50 = 3775 nM
   TI
   LI
   LO
   TS
2
EC50 = 13470 nM
   TI
   LI
   LO
   TS
Protein ID: PT06354, Solute carrier family 40 member 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000158 J774 Mus musculus (Mouse)  1
1
IC50 = 378 nM
   TI
   LI
   LO
   TS