General Information of the Compound
Compound ID
CP0962652
Compound Name
(S)-2-(3-((2-chloro-4-(trifluoromethyl)phenoxy)methyl)benzamido)-3-methylbutanoic acid
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Structure
Formula
C20H19ClF3NO4
Molecular Weight
429.822
Canonical SMILES
CC(C)[C@H](NC(=O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1)C(=O)O
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InChI
InChI=1S/C20H19ClF3NO4/c1-11(2)17(19(27)28)25-18(26)13-5-3-4-12(8-13)10-29-16-7-6-14(9-15(16)21)20(22,23)24/h3-9,11,17H,10H2,1-2H3,(H,25,26)(H,27,28)/t17-/m0/s1
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InChIKey
NLOJNLTYJHXVAM-KRWDZBQOSA-N
Physicochemical Property
logP
4.7768
Rotatable Bonds
7
Heavy Atom Count
29
Polar Areas
75.63
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
29

"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: 155146005
ChEMBL ID
CHEMBL4859266
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: PT06353, Mas-related G-protein coupled receptor member X4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 100 nM
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