General Information of the Compound
Compound ID
CP0536208
Compound Name
4-(2-Amino-3- ((3-chloro-4- fluorophenyl) amino)furo[2,3- c]pyridin-7-yl)- N-pentyl- picolinamide
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Structure
Formula
C24H23ClFN5O2
Molecular Weight
467.932
Canonical SMILES
CCCCCNC(=O)c1cc(ccn1)-c1nccc2c(Nc3ccc(F)c(Cl)c3)c(N)oc12
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InChI
InChI=1S/C24H23ClFN5O2/c1-2-3-4-9-30-24(32)19-12-14(7-10-28-19)20-22-16(8-11-29-20)21(23(27)33-22)31-15-5-6-18(26)17(25)13-15/h5-8,10-13,31H,2-4,9,27H2,1H3,(H,30,32)
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InChIKey
YJKAZHMXJRYHCV-UHFFFAOYSA-N
Physicochemical Property
logP
5.9281
Rotatable Bonds
8
Heavy Atom Count
33
Polar Areas
106.07
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
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: 117698560
ChEMBL ID
CHEMBL4280505
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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