General Information of the Compound
Compound ID
CP0942114
Compound Name
2-(2-{[2-(1H-1,3-Benzodiazol-2-yl)ethyl]amino}ethyl)-5-chloro-N-[(3-fluoropyridin-2-yl)methyl]-1,3-thiazole-4-carboxamide trihydrochloride
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Structure
Formula
C21H23Cl4FN6OS
Molecular Weight
568.333
Canonical SMILES
Cl.Cl.Cl.O=C(NCc1ncccc1F)c1nc(CCNCCc2nc3ccccc3[nH]2)sc1Cl
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InChI
InChI=1S/C21H20ClFN6OS.3ClH/c22-20-19(21(30)26-12-16-13(23)4-3-9-25-16)29-18(31-20)8-11-24-10-7-17-27-14-5-1-2-6-15(14)28-17;;;/h1-6,9,24H,7-8,10-12H2,(H,26,30)(H,27,28);3*1H
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InChIKey
YUTTXXADWINFPK-UHFFFAOYSA-N
Physicochemical Property
logP
4.7771
Rotatable Bonds
9
Heavy Atom Count
34
Polar Areas
95.59
Hydrogen Bond Donor Count
3
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: 140928404
ChEMBL ID
CHEMBL4470632
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 = 130 nM
   TI
   LI
   LO
   TS
2
EC50 = 740 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 = 8.3 nM
   TI
   LI
   LO
   TS