General Information of the Compound
Compound ID
CP0387110
Compound Name
5-[6-chloro-2-(2,6-diazaspiro[3.3]heptan-2-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazol-4-yl]-4-methylpyrimidin-2-amine
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Structure
Formula
C26H27ClFN7
Molecular Weight
492.002
Canonical SMILES
Cc1cc(Cn2c(nc3c(cc(Cl)cc23)-c2cnc(N)nc2C)N2CC3(CNC3)C2)cc(C)c1F
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InChI
InChI=1S/C26H27ClFN7/c1-14-4-17(5-15(2)22(14)28)9-35-21-7-18(27)6-19(20-8-31-24(29)32-16(20)3)23(21)33-25(35)34-12-26(13-34)10-30-11-26/h4-8,30H,9-13H2,1-3H3,(H2,29,31,32)
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InChIKey
VZTYVJMJFGDEBA-UHFFFAOYSA-N
Physicochemical Property
logP
4.25116
Rotatable Bonds
4
Heavy Atom Count
35
Polar Areas
84.89
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
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: 145964923
ChEMBL ID
CHEMBL4208983
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 = 7800 nM
   TI
   LI
   LO
   TS
CL000654 NCI-H727 Homo sapiens (Human)  1
1
EC50 = 13400 nM
   TI
   LI
   LO
   TS