General Information of the Compound
| Compound ID |
CP0373697
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
[(3R)-3-amino-4-(3-octylanilino)-4-oxobutyl]phosphonic acid
Show/Hide
|
||||||||||||||||||
| Synonyms |
VPC-44116
VPC44116
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C18H31N2O4P
|
||||||||||||||||||
| Molecular Weight |
370.43
|
||||||||||||||||||
| Canonical SMILES |
CCCCCCCCc1cccc(NC(=O)[C@H](N)CCP(O)(O)=O)c1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C18H31N2O4P/c1-2-3-4-5-6-7-9-15-10-8-11-16(14-15)20-18(21)17(19)12-13-25(22,23)24/h8,10-11,14,17H,2-7,9,12-13,19H2,1H3,(H,20,21)(H2,22,23,24)/t17-/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
FMLHSOGKNHADEE-QGZVFWFLSA-N
|
||||||||||||||||||
| Physicochemical Property |
"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). Show/Hide
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
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
Protein ID: PT01838, Sphingosine 1-phosphate receptor 3
Protein ID: PT01779, Sphingosine 1-phosphate receptor 4
Protein ID: PT01780, Sphingosine 1-phosphate receptor 5
Clinical Information about the Compound