General Information of the Compound
Compound ID
CP0186618
Compound Name
methyl 3-[[4-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]phenyl]methyl]-4-oxo-1-phenyl-1,8-naphthyridine-2-carboxylate
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Structure
Formula
C30H31N3O5
Molecular Weight
513.594
Canonical SMILES
COC(=O)c1c(Cc2ccc(cc2)C(=O)N[C@H](CO)C(C)(C)C)c(=O)c2cccnc2n1-c1ccccc1
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InChI
InChI=1S/C30H31N3O5/c1-30(2,3)24(18-34)32-28(36)20-14-12-19(13-15-20)17-23-25(29(37)38-4)33(21-9-6-5-7-10-21)27-22(26(23)35)11-8-16-31-27/h5-16,24,34H,17-18H2,1-4H3,(H,32,36)/t24-/m1/s1
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InChIKey
BFEHXUOUWNWPEO-XMMPIXPASA-N
Physicochemical Property
logP
3.8999
Rotatable Bonds
7
Heavy Atom Count
38
Polar Areas
110.52
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
38

"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: 71460285
SID: 163544889
ChEMBL ID
CHEMBL2152384
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 = 3300 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 12 nM