General Information of the Compound
Compound ID
CP0493552
Compound Name
N3-(3-Chloro-4- fluorophenyl)- 5-methyl-7-(2- methylpyridin- 4-yl)furo[2,3- c]pyridine-2,3- diamine
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Structure
Formula
C20H16ClFN4O
Molecular Weight
382.826
Canonical SMILES
Cc1cc(ccn1)-c1nc(C)cc2c(Nc3ccc(F)c(Cl)c3)c(N)oc12
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InChI
InChI=1S/C20H16ClFN4O/c1-10-7-12(5-6-24-10)17-19-14(8-11(2)25-17)18(20(23)27-19)26-13-3-4-16(22)15(21)9-13/h3-9,26H,23H2,1-2H3
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InChIKey
GXCFTAUODPWTNA-UHFFFAOYSA-N
Physicochemical Property
logP
5.62494
Rotatable Bonds
3
Heavy Atom Count
27
Polar Areas
76.97
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
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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PubChem ID
CID: 117704975
ChEMBL ID
CHEMBL4291007
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 > 2000 nM
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   LI
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