General Information of the Compound
Compound ID
CP0946477
Compound Name
2-{2-[(1H-1,3-Benzodiazol-2-ylmethyl)amino]ethyl}-N-[(3-methylpyridin-4-yl)methyl]-1,3-thiazole-4-carboxamide trihydrochloride
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Structure
Formula
C21H25Cl3N6OS
Molecular Weight
515.898
Canonical SMILES
Cc1cnccc1CNC(=O)c1csc(CCNCc2nc3ccccc3[nH]2)n1.Cl.Cl.Cl
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InChI
InChI=1S/C21H22N6OS.3ClH/c1-14-10-22-8-6-15(14)11-24-21(28)18-13-29-20(27-18)7-9-23-12-19-25-16-4-2-3-5-17(16)26-19;;;/h2-6,8,10,13,23H,7,9,11-12H2,1H3,(H,24,28)(H,25,26);3*1H
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InChIKey
VTHDMZORTAWWQZ-UHFFFAOYSA-N
Physicochemical Property
logP
4.25052
Rotatable Bonds
8
Heavy Atom Count
32
Polar Areas
95.59
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Complexity
32

"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: 140928427
ChEMBL ID
CHEMBL4471349
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)  1
1
EC50 = 4030 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 = 25 nM
   TI
   LI
   LO
   TS