General Information of the Compound
Compound ID
CP0142739
Compound Name
1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-[5-(4-methylphenyl)-1-quinolin-2-ylpyrazol-3-yl]propan-1-one
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Structure
Formula
C37H41N5O
Molecular Weight
571.769
Canonical SMILES
Cc1ccc(cc1)-c1cc(CCC(=O)N2CCN(Cc3ccc(cc3)C(C)(C)C)CC2)nn1-c1ccc2ccccc2n1
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InChI
InChI=1S/C37H41N5O/c1-27-9-13-30(14-10-27)34-25-32(39-42(34)35-19-15-29-7-5-6-8-33(29)38-35)18-20-36(43)41-23-21-40(22-24-41)26-28-11-16-31(17-12-28)37(2,3)4/h5-17,19,25H,18,20-24,26H2,1-4H3
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InChIKey
YKBZLLVSEVPVRR-UHFFFAOYSA-N
Physicochemical Property
logP
6.97042
Rotatable Bonds
7
Heavy Atom Count
43
Polar Areas
54.26
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
43

"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: 56642290
SID: 134418409
ChEMBL ID
CHEMBL1830471
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
CL000068 A-549 Homo sapiens (Human)  1
1
IC50 > 10000 nM
   TI
   LI
   LO
   TS