General Information of the Compound
Compound ID
CP0571272
Compound Name
1-(furan-2-ylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
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Structure
Formula
C17H18N2O4S
Molecular Weight
346.408
Canonical SMILES
O=C(Nc1c2CCCc2cc2CCCc12)NS(=O)(=O)c1ccco1
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InChI
InChI=1S/C17H18N2O4S/c20-17(19-24(21,22)15-8-3-9-23-15)18-16-13-6-1-4-11(13)10-12-5-2-7-14(12)16/h3,8-10H,1-2,4-7H2,(H2,18,19,20)
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InChIKey
DHIWGBBDYYOLLT-UHFFFAOYSA-N
Physicochemical Property
logP
2.7674
Rotatable Bonds
3
Heavy Atom Count
24
Polar Areas
88.41
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
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: 122499827
ChEMBL ID
CHEMBL4802424
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: PT03614, NACHT, LRR and PYD domains-containing protein 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000752 PBMC iPSC #1 Homo sapiens (Human)  1
1
IC50 = 440 nM
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