General Information of the Compound
Compound ID
CP0893206
Compound Name
SID50112931
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Structure
Formula
C10H11ClFN5O3
Molecular Weight
303.681
Canonical SMILES
Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1F
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InChI
InChI=1S/C10H11ClFN5O3/c11-10-15-7(13)5-8(16-10)17(2-14-5)9-4(12)6(19)3(1-18)20-9/h2-4,6,9,18-19H,1H2,(H2,13,15,16)/t3-,4-,6-,9-/m1/s1
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InChIKey
WDDPHFBMKLOVOX-DXTOWSMRSA-N
Physicochemical Property
logP
-0.3494
Rotatable Bonds
2
Heavy Atom Count
20
Polar Areas
119.31
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
8
Complexity
20

"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: 9882903
SID: 14849693
ChEMBL ID
CHEMBL3142980
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: PT01827, Adenosine receptor A3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 82400 nM
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   LI
   LO
   TS