General Information of the Compound
Compound ID
CP0536278
Compound Name
(4-(2-Amino-3- ((3-chloro-4- fluorophenyl) amino)furo[2,3- c]pyridin-7- yl)pyridin-2- yl)(morpholino) methanone
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Structure
Formula
C23H19ClFN5O3
Molecular Weight
467.888
Canonical SMILES
Nc1oc2c(nccc2c1Nc1ccc(F)c(Cl)c1)-c1ccnc(c1)C(=O)N1CCOCC1
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InChI
InChI=1S/C23H19ClFN5O3/c24-16-12-14(1-2-17(16)25)29-20-15-4-6-28-19(21(15)33-22(20)26)13-3-5-27-18(11-13)23(31)30-7-9-32-10-8-30/h1-6,11-12,29H,7-10,26H2
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InChIKey
DBKMGZXCLXCCAI-UHFFFAOYSA-N
Physicochemical Property
logP
4.4805
Rotatable Bonds
4
Heavy Atom Count
33
Polar Areas
106.51
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
33

"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: 117698174
ChEMBL ID
CHEMBL4291312
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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