General Information of the Compound
Compound ID
CP0414968
Compound Name
N3-(3-(1,1- Difluoroethyl)- 4-fluorophenyl) furo[2,3-c] pyridine-2,3- diamine
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Structure
Formula
C15H12F3N3O
Molecular Weight
307.275
Canonical SMILES
CC(F)(F)c1cc(Nc2c(N)oc3cnccc23)ccc1F
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InChI
InChI=1S/C15H12F3N3O/c1-15(17,18)10-6-8(2-3-11(10)16)21-13-9-4-5-20-7-12(9)22-14(13)19/h2-7,21H,19H2,1H3
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InChIKey
HFJZNAWSZWTHLE-UHFFFAOYSA-N
Physicochemical Property
logP
4.4044
Rotatable Bonds
3
Heavy Atom Count
22
Polar Areas
64.08
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
22

"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: 118894404
ChEMBL ID
CHEMBL4282241
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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