General Information of the Compound
Compound ID
CP0356762
Compound Name
methyl 3-[[4-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]phenyl]methyl]-4-oxo-1-phenyl-1,8-naphthyridine-2-carboxylate
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Structure
Formula
C28H27N3O5
Molecular Weight
485.54
Canonical SMILES
COC(=O)c1c(Cc2ccc(cc2)C(=O)NC(C)(C)CO)c(=O)c2cccnc2n1-c1ccccc1
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InChI
InChI=1S/C28H27N3O5/c1-28(2,17-32)30-26(34)19-13-11-18(12-14-19)16-22-23(27(35)36-3)31(20-8-5-4-6-9-20)25-21(24(22)33)10-7-15-29-25/h4-15,32H,16-17H2,1-3H3,(H,30,34)
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InChIKey
RSKIXHXDBZJPLH-UHFFFAOYSA-N
Physicochemical Property
logP
3.2638
Rotatable Bonds
7
Heavy Atom Count
36
Polar Areas
110.52
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
36

"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: 71456579
SID: 163545075
ChEMBL ID
CHEMBL2152388
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: PT00863, Mitogen-activated protein kinase 8
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000505 HK-2 [Human kidney] Homo sapiens (Human)  1
1
EC50 = 9000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 45 nM