General Information of the Compound
Compound ID
CP0540124
Compound Name
N-(5-chloropyridin-2-yl)-2-oxo-2-(4-pyrazolo[1,5-a]pyrimidin-7-ylpiperidin-1-yl)acetamide
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Formula
C18H17ClN6O2
Molecular Weight
384.827
Canonical SMILES
Clc1ccc(NC(=O)C(=O)N2CCC(CC2)c2ccnc3ccnn23)nc1
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InChI
InChI=1S/C18H17ClN6O2/c19-13-1-2-15(21-11-13)23-17(26)18(27)24-9-5-12(6-10-24)14-3-7-20-16-4-8-22-25(14)16/h1-4,7-8,11-12H,5-6,9-10H2,(H,21,23,26)
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InChIKey
PAYKQGLMEABYAV-UHFFFAOYSA-N
Physicochemical Property
logP
2.1224
Rotatable Bonds
2
Heavy Atom Count
27
Polar Areas
92.49
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
27

"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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ChEMBL ID
CHEMBL4754367
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
CL000084 SK-OV-3 Homo sapiens (Human)  1
1
IC50 = 433 nM
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