General Information of the Compound
Compound ID
CP0970171
Compound Name
(S)-4-amino-2-(3-((2-chloro-4-(trifluoromethyl)phenoxy)methyl)benzamido)-4-oxobutanoic acid
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Structure
Formula
C19H16ClF3N2O5
Molecular Weight
444.793
Canonical SMILES
NC(=O)C[C@H](NC(=O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1)C(=O)O
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InChI
InChI=1S/C19H16ClF3N2O5/c20-13-7-12(19(21,22)23)4-5-15(13)30-9-10-2-1-3-11(6-10)17(27)25-14(18(28)29)8-16(24)26/h1-7,14H,8-9H2,(H2,24,26)(H,25,27)(H,28,29)/t14-/m0/s1
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InChIKey
UVGLRJPGAVYLDJ-AWEZNQCLSA-N
Physicochemical Property
logP
2.9962
Rotatable Bonds
8
Heavy Atom Count
30
Polar Areas
118.72
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
30

"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: 155146125
ChEMBL ID
CHEMBL4867684
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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