General Information of the Compound
Compound ID
CP0448265
Compound Name
1,3-Diphenyl-4,5,6,7-tetrahydro-1H-indazole
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Structure
Formula
C19H18N2
Molecular Weight
274.367
Canonical SMILES
C1CCc2c(C1)c(nn2-c1ccccc1)-c1ccccc1
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InChI
InChI=1S/C19H18N2/c1-3-9-15(10-4-1)19-17-13-7-8-14-18(17)21(20-19)16-11-5-2-6-12-16/h1-6,9-12H,7-8,13-14H2
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InChIKey
QREZHCGVGKVZBI-UHFFFAOYSA-N
Physicochemical Property
logP
4.4181
Rotatable Bonds
2
Heavy Atom Count
21
Polar Areas
17.82
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Complexity
21

"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: 15453871
ChEMBL ID
CHEMBL433892
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: PT00901, Prostaglandin G/H synthase 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000516 ECV-304 Homo sapiens (Human)  1
1
IC50 = 570 nM
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