General Information of the Compound
Compound ID
CP0492189
Compound Name
(2S)-N-[4-(4-chlorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylpropanamide
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Structure
Formula
C26H23ClN4O3
Molecular Weight
474.948
Canonical SMILES
Clc1ccc(Oc2ccc(NC(=O)[C@H](Cc3ccccc3)NC(=O)Cc3cnc[nH]3)cc2)cc1
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InChI
InChI=1S/C26H23ClN4O3/c27-19-6-10-22(11-7-19)34-23-12-8-20(9-13-23)30-26(33)24(14-18-4-2-1-3-5-18)31-25(32)15-21-16-28-17-29-21/h1-13,16-17,24H,14-15H2,(H,28,29)(H,30,33)(H,31,32)/t24-/m0/s1
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InChIKey
SAHRVWMBWCPLGU-DEOSSOPVSA-N
Physicochemical Property
logP
4.7641
Rotatable Bonds
9
Heavy Atom Count
34
Polar Areas
96.11
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
34

"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: 45376239
SID: 93367694
ChEMBL ID
CHEMBL2018476
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 = 326 nM
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