General Information of the Compound
Compound ID
CP0481838
Compound Name
2-Amino-3- ((3,5- difluorophenyl) amino)furo [2,3-c]pyridine- 7-carbonitrile
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Structure
Formula
C14H8F2N4O
Molecular Weight
286.241
Canonical SMILES
Nc1oc2c(nccc2c1Nc1cc(F)cc(F)c1)C#N
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InChI
InChI=1S/C14H8F2N4O/c15-7-3-8(16)5-9(4-7)20-12-10-1-2-19-11(6-17)13(10)21-14(12)18/h1-5,20H,18H2
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InChIKey
UTMGJZMAMKSJBU-UHFFFAOYSA-N
Physicochemical Property
logP
3.30348
Rotatable Bonds
2
Heavy Atom Count
21
Polar Areas
87.87
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
21

"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: 117704843
ChEMBL ID
CHEMBL4280522
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: PT02896, Tryptophan 2,3-dioxygenase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 = 500 nM
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