General Information of the Compound
Compound ID
CP0887462
Compound Name
((1R,3S)-1-amino-3-(2-(2-butoxyethoxy)-4,5-dihydronaphtho[2,1-d]thiazol-7-yl)cyclopentyl)methyl dihydrogen phosphate
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Structure
Formula
C23H33N2O6PS
Molecular Weight
496.566
Canonical SMILES
CCCCOCCOc1nc2c(s1)-c1ccc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)cc1CC2
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InChI
InChI=1S/C23H33N2O6PS/c1-2-3-10-29-11-12-30-22-25-20-7-5-17-13-16(4-6-19(17)21(20)33-22)18-8-9-23(24,14-18)15-31-32(26,27)28/h4,6,13,18H,2-3,5,7-12,14-15,24H2,1H3,(H2,26,27,28)/t18-,23+/m0/s1
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InChIKey
WTQIWDMDPOUHSF-FDDCHVKYSA-N
Physicochemical Property
logP
4.1785
Rotatable Bonds
11
Heavy Atom Count
33
Polar Areas
124.13
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
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: 134319702
ChEMBL ID
CHEMBL4279752
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
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 = 1 nM
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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 = 190 nM
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