General Information of the Compound
Compound ID
CP0285271
Compound Name
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide
    Show/Hide
Structure
Formula
C21H23N7O3
Molecular Weight
421.461
Canonical SMILES
O=C(CC1CNCCN1c1ccnc(n1)-n1ccnc1)NCc1ccc2OCOc2c1
    Show/Hide
InChI
InChI=1S/C21H23N7O3/c29-20(25-11-15-1-2-17-18(9-15)31-14-30-17)10-16-12-22-6-8-28(16)19-3-4-24-21(26-19)27-7-5-23-13-27/h1-5,7,9,13,16,22H,6,8,10-12,14H2,(H,25,29)
    Show/Hide
InChIKey
NVRGDTHDSIEZRY-UHFFFAOYSA-N
Physicochemical Property
logP
0.8757
Rotatable Bonds
6
Heavy Atom Count
31
Polar Areas
106.43
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
9
Complexity
31

"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: 16114993
SID: 24762052
ChEMBL ID
CHEMBL411343
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: PT01472, Nitric oxide synthase, inducible
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000438 A-172 Homo sapiens (Human)  1
1
IC50 = 0.55 nM
   TI
   LI
   LO
   TS