General Information of the Compound
Compound ID
CP0391283
Compound Name
N-benzyl-2-(5H-imidazo[5,1-a]isoindol-5-yl)acetamide
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Structure
Formula
C19H17N3O
Molecular Weight
303.365
Canonical SMILES
O=C(CC1c2ccccc2-c2cncn12)NCc1ccccc1
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InChI
InChI=1S/C19H17N3O/c23-19(21-11-14-6-2-1-3-7-14)10-17-15-8-4-5-9-16(15)18-12-20-13-22(17)18/h1-9,12-13,17H,10-11H2,(H,21,23)
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InChIKey
GLUXNKKPLGJKCG-UHFFFAOYSA-N
Physicochemical Property
logP
3.1594
Rotatable Bonds
4
Heavy Atom Count
23
Polar Areas
46.92
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
23

"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: 141501932
ChEMBL ID
CHEMBL4218107
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: PT01557, Indoleamine 2,3-dioxygenase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 = 60560 nM
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