General Information of the Compound
Compound ID
CP0410994
Compound Name
6-chloro-2-(2,6-diazaspiro[3.3]heptan-2-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(4-methylpyrimidin-5-yl)benzimidazole
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Structure
Formula
C26H26ClFN6
Molecular Weight
476.987
Canonical SMILES
Cc1cc(Cn2c(nc3c(cc(Cl)cc23)-c2cncnc2C)N2CC3(CNC3)C2)cc(C)c1F
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InChI
InChI=1S/C26H26ClFN6/c1-15-4-18(5-16(2)23(15)28)9-34-22-7-19(27)6-20(21-8-29-14-31-17(21)3)24(22)32-25(34)33-12-26(13-33)10-30-11-26/h4-8,14,30H,9-13H2,1-3H3
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InChIKey
VAKAQXLRQWXXOB-UHFFFAOYSA-N
Physicochemical Property
logP
4.66896
Rotatable Bonds
4
Heavy Atom Count
34
Polar Areas
58.87
Hydrogen Bond Donor Count
1
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: 145971371
ChEMBL ID
CHEMBL4215883
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: PT04417, Son of sevenless homolog 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
EC50 = 11400 nM
   TI
   LI
   LO
   TS
CL000654 NCI-H727 Homo sapiens (Human)  1
1
EC50 = 15700 nM
   TI
   LI
   LO
   TS