General Information of the Compound
Compound ID
CP0429954
Compound Name
6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-yl-4-(4-propan-2-ylpyrimidin-5-yl)benzimidazole
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Structure
Formula
C27H30ClFN6
Molecular Weight
493.03
Canonical SMILES
CC(C)c1ncncc1-c1cc(Cl)cc2n(Cc3cc(C)c(F)c(C)c3)c(nc12)N1CCNCC1
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InChI
InChI=1S/C27H30ClFN6/c1-16(2)25-22(13-31-15-32-25)21-11-20(28)12-23-26(21)33-27(34-7-5-30-6-8-34)35(23)14-19-9-17(3)24(29)18(4)10-19/h9-13,15-16,30H,5-8,14H2,1-4H3
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InChIKey
SZNYIZKTQHYZRL-UHFFFAOYSA-N
Physicochemical Property
logP
5.48394
Rotatable Bonds
5
Heavy Atom Count
35
Polar Areas
58.87
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
35

"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: 145966464
ChEMBL ID
CHEMBL4212206
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 = 8800 nM
   TI
   LI
   LO
   TS
CL000654 NCI-H727 Homo sapiens (Human)  1
1
EC50 = 13900 nM
   TI
   LI
   LO
   TS