General Information of the Compound
Compound ID
CP0578476
Compound Name
7-(Pyridin-4- yl)-N3-(3- (trifluoro- methyl)phenyl) furo[2,3-c] pyridine-2,3- diamine
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Structure
Formula
C19H13F3N4O
Molecular Weight
370.334
Canonical SMILES
Nc1oc2c(nccc2c1Nc1cccc(c1)C(F)(F)F)-c1ccncc1
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InChI
InChI=1S/C19H13F3N4O/c20-19(21,22)12-2-1-3-13(10-12)26-16-14-6-9-25-15(17(14)27-18(16)23)11-4-7-24-8-5-11/h1-10,26H,23H2
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InChIKey
JJVHFHBUBVGJQW-UHFFFAOYSA-N
Physicochemical Property
logP
5.2344
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: 117698239
ChEMBL ID
CHEMBL4280727
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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