General Information of the Compound
Compound ID
CP0339286
Compound Name
US9265773, 2
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Structure
Formula
C32H24F2N4O5S
Molecular Weight
614.63
Canonical SMILES
CNC(=O)c1c(oc2cc(N(C)S(C)(=O)=O)c(cc12)-c1ccc2OCn3c(cc4c(F)cccc34)-c2n1)-c1ccc(F)cc1
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InChI
InChI=1S/C32H24F2N4O5S/c1-35-32(39)29-21-13-20(25(37(2)44(3,40)41)15-28(21)43-31(29)17-7-9-18(33)10-8-17)23-11-12-27-30(36-23)26-14-19-22(34)5-4-6-24(19)38(26)16-42-27/h4-15H,16H2,1-3H3,(H,35,39)
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InChIKey
GOHCXBUFLQKEIO-UHFFFAOYSA-N
CAS
1426960-33-9
Physicochemical Property
logP
6.167
Rotatable Bonds
5
Heavy Atom Count
44
Polar Areas
106.67
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
44

"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: 71509114
SID: 163497017
ChEMBL ID
CHEMBL3931672
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: PT00013, RNA-directed RNA polymerase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000148 Huh-7 Homo sapiens (Human)  10
1
EC50 = 1.1 nM
   TI
   LI
   LO
   TS
2
EC50 = 1.2 nM
   TI
   LI
   LO
   TS
3
EC50 = 1.6 nM
   TI
   LI
   LO
   TS
4
EC50 = 1.8 nM
   TI
   LI
   LO
   TS
5
EC50 = 2.2 nM
   TI
   LI
   LO
   TS
6
EC50 = 2.4 nM
   TI
   LI
   LO
   TS
7
EC50 = 2.7 nM
   TI
   LI
   LO
   TS
8
EC50 = 3.9 nM
   TI
   LI
   LO
   TS
9
EC50 = 7.3 nM
   TI
   LI
   LO
   TS
10
EC50 = 27 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 EC50 = 1 nM
2 EC50 = 1.2 nM
3 EC50 = 1.6 nM
4 EC50 = 1.8 nM
5 EC50 = 2.2 nM
6 EC50 = 2.3 nM
7 EC50 = 3.9 nM
8 EC50 = 7.3 nM