General Information of the Compound
Compound ID
CP0511703
Compound Name
N-(cyclopropylmethyl)-2-(2,6-dichloroanilino)-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide
    Show/Hide
Structure
Formula
C22H22Cl2N4O2
Molecular Weight
445.35
Canonical SMILES
CC1(C)Cc2c(O1)c(cc1nc(Nc3c(Cl)cccc3Cl)[nH]c21)C(=O)NCC1CC1
    Show/Hide
InChI
InChI=1S/C22H22Cl2N4O2/c1-22(2)9-13-17-16(8-12(19(13)30-22)20(29)25-10-11-6-7-11)26-21(27-17)28-18-14(23)4-3-5-15(18)24/h3-5,8,11H,6-7,9-10H2,1-2H3,(H,25,29)(H2,26,27,28)
    Show/Hide
InChIKey
VCOAFVTZDRCOGS-UHFFFAOYSA-N
Physicochemical Property
logP
5.4666
Rotatable Bonds
5
Heavy Atom Count
30
Polar Areas
79.04
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
30

"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: 67504009
ChEMBL ID
CHEMBL4206293
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: PT02025, Prostaglandin E synthase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 12 nM
   TI
   LI
   LO
   TS
CL000068 A-549 Homo sapiens (Human)  1
1
IC50 = 47 nM
   TI
   LI
   LO
   TS