General Information of the Compound
Compound ID
CP0400708
Compound Name
(2S)-N-[4-(2-chlorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide
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Structure
Formula
C27H25ClN4O4
Molecular Weight
504.974
Canonical SMILES
Clc1ccccc1Oc1ccc(NC(=O)[C@H](COCc2ccccc2)NC(=O)Cc2cnc[nH]2)cc1
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InChI
InChI=1S/C27H25ClN4O4/c28-23-8-4-5-9-25(23)36-22-12-10-20(11-13-22)31-27(34)24(17-35-16-19-6-2-1-3-7-19)32-26(33)14-21-15-29-18-30-21/h1-13,15,18,24H,14,16-17H2,(H,29,30)(H,31,34)(H,32,33)/t24-/m0/s1
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InChIKey
SOUAEJKSAIJWNB-DEOSSOPVSA-N
Physicochemical Property
logP
4.7382
Rotatable Bonds
11
Heavy Atom Count
36
Polar Areas
105.34
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
36

"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: 56953920
SID: 135666127
ChEMBL ID
CHEMBL2018466
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
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 > 10000 nM
   TI
   LI
   LO
   TS