General Information of the Compound
Compound ID
CP0899752
Compound Name
4-(3-(4-hydroxybutoxy)phenyl)-2-thioxo-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5(2H)-one
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Structure
Formula
C21H20N2O3S
Molecular Weight
380.469
Canonical SMILES
O=C1C2=C(NC(=S)NC2c2cccc(OCCCCO)c2)c2ccccc21
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InChI
InChI=1S/C21H20N2O3S/c24-10-3-4-11-26-14-7-5-6-13(12-14)18-17-19(23-21(27)22-18)15-8-1-2-9-16(15)20(17)25/h1-2,5-9,12,18,24H,3-4,10-11H2,(H2,22,23,27)
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InChIKey
DPIVYZZBFLLVQT-UHFFFAOYSA-N
Physicochemical Property
logP
2.9643
Rotatable Bonds
6
Heavy Atom Count
27
Polar Areas
70.59
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
27

"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: 44540153
SID: 87221660
ChEMBL ID
CHEMBL1939833
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: PT02148, Transient receptor potential cation channel subfamily A member 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 10 nM
   TI
   LI
   LO
   TS
Protein ID: PT02149, Transient receptor potential cation channel subfamily A member 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 70 nM
   TI
   LI
   LO
   TS