General Information of the Compound
Compound ID
CP0229313
Compound Name
MLS000580606
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Structure
Formula
C21H21NO2S
Molecular Weight
351.471
Canonical SMILES
Cc1cc(C)c(c(C)c1)S(=O)(=O)Nc1ccc2CCc3cccc1c23
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InChI
InChI=1S/C21H21NO2S/c1-13-11-14(2)21(15(3)12-13)25(23,24)22-19-10-9-17-8-7-16-5-4-6-18(19)20(16)17/h4-6,9-12,22H,7-8H2,1-3H3
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InChIKey
IEWFLISZFADZRD-UHFFFAOYSA-N
Physicochemical Property
logP
4.66446
Rotatable Bonds
3
Heavy Atom Count
25
Polar Areas
46.17
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
25

"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: 1290765
SID: 134416751
ChEMBL ID
CHEMBL1505209
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 ~ 651.3 nM
   TI
   LI
   LO
   TS
Protein ID: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000156 HT-1080 Homo sapiens (Human)  1
1
Potency ~ 1636 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