General Information of the Compound
Compound ID
CP0076591
Compound Name
4-phenyl-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide
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Structure
Formula
C26H21N3O3S2
Molecular Weight
487.606
Canonical SMILES
O=C(NC(=S)Nc1ccc(cc1)S(=O)(=O)Nc1ccccc1)c1ccc(cc1)-c1ccccc1
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InChI
InChI=1S/C26H21N3O3S2/c30-25(21-13-11-20(12-14-21)19-7-3-1-4-8-19)28-26(33)27-22-15-17-24(18-16-22)34(31,32)29-23-9-5-2-6-10-23/h1-18,29H,(H2,27,28,30,33)
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InChIKey
VFFXUCXUGNMFGM-UHFFFAOYSA-N
Physicochemical Property
logP
5.2812
Rotatable Bonds
6
Heavy Atom Count
34
Polar Areas
87.3
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
34

"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: 5177252
ChEMBL ID
CHEMBL3745774
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: PT05453, G-protein coupled receptor 55
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 6.2 nM
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