General Information of the Compound
Compound ID
CP0575185
Compound Name
(4S)-4-[[3-methyl-5-[5-[2-methyl-6-(propan-2-ylamino)pyridin-4-yl]-1,2,4-oxadiazol-3-yl]pyrazin-2-yl]oxymethyl]-1,3-oxazolidin-2-one
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Structure
Formula
C20H23N7O4
Molecular Weight
425.449
Canonical SMILES
CC(C)Nc1cc(cc(C)n1)-c1nc(no1)-c1cnc(OC[C@H]2COC(=O)N2)c(C)n1
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InChI
InChI=1S/C20H23N7O4/c1-10(2)22-16-6-13(5-11(3)23-16)19-26-17(27-31-19)15-7-21-18(12(4)24-15)29-8-14-9-30-20(28)25-14/h5-7,10,14H,8-9H2,1-4H3,(H,22,23)(H,25,28)/t14-/m0/s1
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InChIKey
HIWNLCVVOZWAKB-AWEZNQCLSA-N
Physicochemical Property
logP
2.51294
Rotatable Bonds
7
Heavy Atom Count
31
Polar Areas
137.18
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
10
Complexity
31

"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: 127036430
ChEMBL ID
CHEMBL3752473
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
CL000043 U2OS Homo sapiens (Human)  1
1
EC50 = 2.5 nM
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