General Information of the Compound
Compound ID
CP0456480
Compound Name
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-1-carboxamide
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Structure
Formula
C22H24N6O3
Molecular Weight
420.473
Canonical SMILES
Cc1cc(nc(n1)-n1ccnc1)C1CCCN1C(=O)NCCc1ccc2OCOc2c1
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InChI
InChI=1S/C22H24N6O3/c1-15-11-17(26-21(25-15)27-10-8-23-13-27)18-3-2-9-28(18)22(29)24-7-6-16-4-5-19-20(12-16)31-14-30-19/h4-5,8,10-13,18H,2-3,6-7,9,14H2,1H3,(H,24,29)
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InChIKey
ZQGNSPWUEMSBGT-UHFFFAOYSA-N
Physicochemical Property
logP
2.78862
Rotatable Bonds
5
Heavy Atom Count
31
Polar Areas
94.4
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
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).

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PubChem ID
CID: 11531856
SID: 16633895
ChEMBL ID
CHEMBL1911986
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: PT01406, Nitric oxide synthase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 2700 nM
   TI
   LI
   LO
   TS
Protein ID: PT01856, Nitric oxide synthase 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 > 100000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01472, Nitric oxide synthase, inducible
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 9 nM
   TI
   LI
   LO
   TS