General Information of the Compound
Compound ID
CP0849846
Compound Name
Phosphoric acid mono-((S)-2-amino-2-tetradecyloxycarbamoyl-ethyl) ester TFA
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Structure
Formula
C19H38F3N2O8P
Molecular Weight
510.487
Canonical SMILES
CCCCCCCCCCCCCCONC(=O)[C@@H](N)COP(=O)(O)O.O=C(O)C(F)(F)F
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InChI
InChI=1S/C17H37N2O6P.C2HF3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-24-19-17(20)16(18)15-25-26(21,22)23;3-2(4,5)1(6)7/h16H,2-15,18H2,1H3,(H,19,20)(H2,21,22,23);(H,6,7)/t16-;/m0./s1
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InChIKey
WGEZURZHFRGUCB-NTISSMGPSA-N
Physicochemical Property
logP
3.8052
Rotatable Bonds
18
Heavy Atom Count
33
Polar Areas
168.41
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
6
Complexity
33

"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: 44342245
ChEMBL ID
CHEMBL115505
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: PT01688, Sphingosine 1-phosphate receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
EC50 = 322.1 nM
   TI
   LI
   LO
   TS
Protein ID: PT01837, Sphingosine 1-phosphate receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
EC50 = 2760 nM
   TI
   LI
   LO
   TS
Protein ID: PT01838, Sphingosine 1-phosphate receptor 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
EC50 = 601.9 nM
   TI
   LI
   LO
   TS
Protein ID: PT01780, Sphingosine 1-phosphate receptor 5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
EC50 > 5000 nM
   TI
   LI
   LO
   TS