General Information of the Compound
Compound ID
CP0909273
Compound Name
2-(hydroxy(3-methylpyridin-2-yl)(phenyl)methyl)-1-methyl-1H-benzo[d]imidazole-6-sulfonamide
    Show/Hide
Structure
Formula
C21H20N4O3S
Molecular Weight
408.483
Canonical SMILES
Cc1cccnc1C(O)(c1ccccc1)c1nc2ccc(S(N)(=O)=O)cc2n1C
    Show/Hide
InChI
InChI=1S/C21H20N4O3S/c1-14-7-6-12-23-19(14)21(26,15-8-4-3-5-9-15)20-24-17-11-10-16(29(22,27)28)13-18(17)25(20)2/h3-13,26H,1-2H3,(H2,22,27,28)
    Show/Hide
InChIKey
BAAKOAYYGATHLF-UHFFFAOYSA-N
Physicochemical Property
logP
2.20832
Rotatable Bonds
4
Heavy Atom Count
29
Polar Areas
111.1
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
29

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 126726394
ChEMBL ID
CHEMBL4570204
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: PT05157, Acetyl-coenzyme A synthetase, cytoplasmic
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000067 HCT 116 Homo sapiens (Human)  1
1
IC50 < 50 nM
   TI
   LI
   LO
   TS