General Information of the Compound
Compound ID
CP0875945
Compound Name
1-[4-[(2R)-2-hydroxy-3-morpholin-4-ylpropoxy]phenyl]-3-phenylpropan-1-one
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Structure
Formula
C22H27NO4
Molecular Weight
369.461
Canonical SMILES
O=C(CCc1ccccc1)c1ccc(OC[C@H](O)CN2CCOCC2)cc1
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InChI
InChI=1S/C22H27NO4/c24-20(16-23-12-14-26-15-13-23)17-27-21-9-7-19(8-10-21)22(25)11-6-18-4-2-1-3-5-18/h1-5,7-10,20,24H,6,11-17H2/t20-/m1/s1
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InChIKey
YUMSKDDWUGOWTE-HXUWFJFHSA-N
Physicochemical Property
logP
2.574
Rotatable Bonds
9
Heavy Atom Count
27
Polar Areas
59
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
27

"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: 73349685
ChEMBL ID
CHEMBL2449362
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: PT01546, ATP-dependent translocase ABCB1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL001024 MDR CCRF vcr1000 Homo sapiens (Human)  1
1
EC50 = 6918.31 nM
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