General Information of the Compound
Compound ID
CP0577749
Compound Name
1-[4-(6-methylpyridin-3-yl)phenyl]-N-propylcyclobutane-1-carboxamide
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Structure
Formula
C20H24N2O
Molecular Weight
308.425
Canonical SMILES
CCCNC(=O)C1(CCC1)c1ccc(cc1)-c1ccc(C)nc1
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InChI
InChI=1S/C20H24N2O/c1-3-13-21-19(23)20(11-4-12-20)18-9-7-16(8-10-18)17-6-5-15(2)22-14-17/h5-10,14H,3-4,11-13H2,1-2H3,(H,21,23)
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InChIKey
FNTZJEHXCLRWIL-UHFFFAOYSA-N
Physicochemical Property
logP
4.00492
Rotatable Bonds
5
Heavy Atom Count
23
Polar Areas
41.99
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
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: 168274855
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 = 1167 nM
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