General Information of the Compound
Compound ID
CP0860347
Compound Name
SID51088780
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Structure
Formula
C16H13FN2O3S2
Molecular Weight
364.423
Canonical SMILES
O=C(CCS(=O)(=O)c1ccccc1)Nc1nc2ccc(F)cc2s1
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InChI
InChI=1S/C16H13FN2O3S2/c17-11-6-7-13-14(10-11)23-16(18-13)19-15(20)8-9-24(21,22)12-4-2-1-3-5-12/h1-7,10H,8-9H2,(H,18,19,20)
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InChIKey
IVWNCJQGDLVTQH-UHFFFAOYSA-N
Physicochemical Property
logP
3.2379
Rotatable Bonds
5
Heavy Atom Count
24
Polar Areas
76.13
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
24

"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: 7202555
ChEMBL ID
CHEMBL1473633
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: PT06109, Geminin
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000015 SW480 Homo sapiens (Human)  1
1
Potency ~ 15848.9 nM
   TI
   LI
   LO
   TS
Protein ID: PT06172, Mothers against decapentaplegic homolog 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000063 Hep-G2 Homo sapiens (Human)  1
1
Potency ~ 29092.9 nM
   TI
   LI
   LO
   TS
Protein ID: PT06124, Paired box protein Pax-8
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000097 RMG-I Homo sapiens (Human)  1
1
AC50 = 3550 nM
   TI
   LI
   LO
   TS