General Information of the Compound
Compound ID
CP0518084
Compound Name
(2R)-1-(2-(1H-imidazol-1-yl)-6-methylpyrimidin-4-yl)-N-(2-(benzo[d][1,3]dioxol-5-yl)ethyl)pyrrolidine-2-carboxamide
    Show/Hide
Structure
Formula
C22H24N6O3
Molecular Weight
420.473
Canonical SMILES
Cc1cc(nc(n1)-n1ccnc1)N1CCC[C@@H]1C(=O)NCCc1ccc2OCOc2c1
    Show/Hide
InChI
InChI=1S/C22H24N6O3/c1-15-11-20(26-22(25-15)27-10-8-23-13-27)28-9-2-3-17(28)21(29)24-7-6-16-4-5-18-19(12-16)31-14-30-18/h4-5,8,10-13,17H,2-3,6-7,9,14H2,1H3,(H,24,29)/t17-/m1/s1
    Show/Hide
InChIKey
LBCGUKCXRVUULK-QGZVFWFLSA-N
Physicochemical Property
logP
2.02712
Rotatable Bonds
6
Heavy Atom Count
31
Polar Areas
94.4
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
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: 16115747
SID: 24762839
ChEMBL ID
CHEMBL376632
DrugBank ID
DB06916
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 = 0.29 nM
   TI
   LI
   LO
   TS