General Information of the Compound
Compound ID
CP0380586
Compound Name
1-(2-(4-morpholinobutoxy)phenyl)-3-phenylpropan-1-one
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Structure
Formula
C23H29NO3
Molecular Weight
367.489
Canonical SMILES
O=C(CCc1ccccc1)c1ccccc1OCCCCN1CCOCC1
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InChI
InChI=1S/C23H29NO3/c25-22(13-12-20-8-2-1-3-9-20)21-10-4-5-11-23(21)27-17-7-6-14-24-15-18-26-19-16-24/h1-5,8-11H,6-7,12-19H2
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InChIKey
NJYWMZWZHQVAAU-UHFFFAOYSA-N
Physicochemical Property
logP
3.9933
Rotatable Bonds
10
Heavy Atom Count
27
Polar Areas
38.77
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
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: 44421062
ChEMBL ID
CHEMBL375407
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 = 1000 nM
   TI
   LI
   LO
   TS
CL000253 CCRF/VCR1000 Homo sapiens (Human)  1
1
EC50 = 1006 nM
   TI
   LI
   LO
   TS