General Information of the Compound
Compound ID
CP0903132
Compound Name
2-{2-[(1H-1,3-Benzodiazol-2-ylmethyl)amino]ethyl}-N-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methyl}-1,3-thiazole-4-carboxamide
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Structure
Formula
C21H18ClF3N6OS
Molecular Weight
494.93
Canonical SMILES
O=C(NCc1ncc(C(F)(F)F)cc1Cl)c1csc(CCNCc2nc3ccccc3[nH]2)n1
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InChI
InChI=1S/C21H18ClF3N6OS/c22-13-7-12(21(23,24)25)8-27-16(13)9-28-20(32)17-11-33-19(31-17)5-6-26-10-18-29-14-3-1-2-4-15(14)30-18/h1-4,7-8,11,26H,5-6,9-10H2,(H,28,32)(H,29,30)
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InChIKey
OZDABTRTDNYVFC-UHFFFAOYSA-N
Physicochemical Property
logP
4.3489
Rotatable Bonds
8
Heavy Atom Count
33
Polar Areas
95.59
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Complexity
33

"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: 129052139
ChEMBL ID
CHEMBL4558277
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 = 2920 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 = 280 nM
   TI
   LI
   LO
   TS