General Information of the Compound
Compound ID
CP0409200
Compound Name
N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]cyclopropanecarboxamide
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Structure
Formula
C26H26N2O4
Molecular Weight
430.504
Canonical SMILES
O=C(Nc1ccc(Oc2ccccc2)cc1)C(COCc1ccccc1)NC(=O)C1CC1
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InChI
InChI=1S/C26H26N2O4/c29-25(20-11-12-20)28-24(18-31-17-19-7-3-1-4-8-19)26(30)27-21-13-15-23(16-14-21)32-22-9-5-2-6-10-22/h1-10,13-16,20,24H,11-12,17-18H2,(H,27,30)(H,28,29)
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InChIKey
MCKYDERIYVXFCQ-UHFFFAOYSA-N
Physicochemical Property
logP
4.529
Rotatable Bonds
10
Heavy Atom Count
32
Polar Areas
76.66
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
32

"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: 67009931
ChEMBL ID
CHEMBL2018458
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 = 297 nM
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