General Information of the Compound
Compound ID
CP0440374
Compound Name
methyl (2R)-3-[(4-fluorophenyl)methylsulfanyl]-2-[(4-hydroxybenzoyl)amino]propanoate
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Structure
Formula
C18H18FNO4S
Molecular Weight
363.41
Canonical SMILES
COC(=O)[C@H](CSCc1ccc(F)cc1)NC(=O)c1ccc(O)cc1
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InChI
InChI=1S/C18H18FNO4S/c1-24-18(23)16(11-25-10-12-2-6-14(19)7-3-12)20-17(22)13-4-8-15(21)9-5-13/h2-9,16,21H,10-11H2,1H3,(H,20,22)/t16-/m0/s1
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InChIKey
AAKJJFDFXSVNBM-INIZCTEOSA-N
Physicochemical Property
logP
2.7361
Rotatable Bonds
7
Heavy Atom Count
25
Polar Areas
75.63
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
25

"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: 155566077
ChEMBL ID
CHEMBL4583040
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: PT03141, Toll-like receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000014 RAW 264.7 Mus musculus (Mouse)  1
1
IC50 = 37300 nM
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   LI
   LO
   TS