General Information of the Compound
Compound ID
CP0285272
Compound Name
3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)-N-phenylpiperazine-1-carboxamide
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Structure
Formula
C28H28N8O4
Molecular Weight
540.584
Canonical SMILES
O=C(CC1CN(CCN1c1ccnc(n1)-n1ccnc1)C(=O)Nc1ccccc1)NCc1ccc2OCOc2c1
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InChI
InChI=1S/C28H28N8O4/c37-26(31-16-20-6-7-23-24(14-20)40-19-39-23)15-22-17-34(28(38)32-21-4-2-1-3-5-21)12-13-36(22)25-8-9-30-27(33-25)35-11-10-29-18-35/h1-11,14,18,22H,12-13,15-17,19H2,(H,31,37)(H,32,38)
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InChIKey
FYPLQLJHWZUXDJ-UHFFFAOYSA-N
Physicochemical Property
logP
2.8202
Rotatable Bonds
7
Heavy Atom Count
40
Polar Areas
126.74
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
9
Complexity
40

"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: 16116043
SID: 24763139
ChEMBL ID
CHEMBL374319
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 = 0.87 nM
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