General Information of the Compound
Compound ID
CP0556634
Compound Name
methyl (2R)-2-[(4-hydroxybenzoyl)amino]-3-prop-2-enylsulfanylpropanoate
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Structure
Formula
C14H17NO4S
Molecular Weight
295.36
Canonical SMILES
COC(=O)[C@H](CSCC=C)NC(=O)c1ccc(O)cc1
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InChI
InChI=1S/C14H17NO4S/c1-3-8-20-9-12(14(18)19-2)15-13(17)10-4-6-11(16)7-5-10/h3-7,12,16H,1,8-9H2,2H3,(H,15,17)/t12-/m0/s1
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InChIKey
KFAOLSCJBCIIFH-LBPRGKRZSA-N
Physicochemical Property
logP
1.5828
Rotatable Bonds
7
Heavy Atom Count
20
Polar Areas
75.63
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
20

"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: 155516312
ChEMBL ID
CHEMBL4443238
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 = 40470 nM
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   LI
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   TS