General Information of the Compound
Compound ID
CP0436648
Compound Name
6-fluoro-2-[3-[2-(6-fluoro-1H-indol-3-yl)-1H-imidazol-5-yl]phenyl]-1H-benzimidazole
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Structure
Formula
C24H15F2N5
Molecular Weight
411.415
Canonical SMILES
Fc1ccc2nc([nH]c2c1)-c1cccc(c1)-c1cnc([nH]1)-c1c[nH]c2cc(F)ccc12
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InChI
InChI=1S/C24H15F2N5/c25-15-4-6-17-18(11-27-20(17)9-15)24-28-12-22(31-24)13-2-1-3-14(8-13)23-29-19-7-5-16(26)10-21(19)30-23/h1-12,27H,(H,28,31)(H,29,30)
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InChIKey
OJIWNXRQHDHGKU-UHFFFAOYSA-N
Physicochemical Property
logP
6.0465
Rotatable Bonds
3
Heavy Atom Count
31
Polar Areas
73.15
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
2
Complexity
31

"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: 137651107
ChEMBL ID
CHEMBL4075051
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: PT01020, Beta-secretase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000008 H4 Homo sapiens (Human)  1
1
EC50 = 350 nM
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