General Information of the Compound
Compound ID
CP0909887
Compound Name
1-{2-[(1H-1,3-Benzodiazol-2-ylmethyl)amino]ethyl}-N-[(3-fluoropyridin-2-yl)methyl]-1H-pyrazole-4-carboxamide
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Structure
Formula
C20H20FN7O
Molecular Weight
393.426
Canonical SMILES
O=C(NCc1ncccc1F)c1cnn(CCNCc2nc3ccccc3[nH]2)c1
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InChI
InChI=1S/C20H20FN7O/c21-15-4-3-7-23-18(15)11-24-20(29)14-10-25-28(13-14)9-8-22-12-19-26-16-5-1-2-6-17(16)27-19/h1-7,10,13,22H,8-9,11-12H2,(H,24,29)(H,26,27)
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InChIKey
VOXGJQUFKHXLIS-UHFFFAOYSA-N
Physicochemical Property
logP
2.0133
Rotatable Bonds
8
Heavy Atom Count
29
Polar Areas
100.52
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Complexity
29

"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: 129052526
ChEMBL ID
CHEMBL4458884
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 = 1245 nM
   TI
   LI
   LO
   TS
2
EC50 = 4700 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 = 385 nM
   TI
   LI
   LO
   TS