General Information of the Compound
Compound ID
CP0491838
Compound Name
4-(1H-benzimidazol-2-ylmethylamino)benzenecarboximidamide
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Structure
Formula
C15H15N5
Molecular Weight
265.32
Canonical SMILES
NC(=N)c1ccc(NCc2nc3ccccc3[nH]2)cc1
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InChI
InChI=1S/C15H15N5/c16-15(17)10-5-7-11(8-6-10)18-9-14-19-12-3-1-2-4-13(12)20-14/h1-8,18H,9H2,(H3,16,17)(H,19,20)
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InChIKey
MAJHTLSEWVGZNC-UHFFFAOYSA-N
Physicochemical Property
logP
2.45907
Rotatable Bonds
4
Heavy Atom Count
20
Polar Areas
90.58
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
3
Complexity
20

"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: 23106311
ChEMBL ID
CHEMBL4588725
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: PT01859, Kallikrein-1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 39810.72 nM
   TI
   LI
   LO
   TS
Protein ID: PT02568, Kallikrein-5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 19952.62 nM
   TI
   LI
   LO
   TS