General Information of the Compound
Compound ID
CP0948384
Compound Name
[4-[(2R)-2-hydroxy-3-morpholin-4-ylpropoxy]phenyl]-phenylmethanone
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Structure
Formula
C20H23NO4
Molecular Weight
341.407
Canonical SMILES
O=C(c1ccccc1)c1ccc(OC[C@H](O)CN2CCOCC2)cc1
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InChI
InChI=1S/C20H23NO4/c22-18(14-21-10-12-24-13-11-21)15-25-19-8-6-17(7-9-19)20(23)16-4-2-1-3-5-16/h1-9,18,22H,10-15H2/t18-/m1/s1
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InChIKey
BCPQCLLMYITYLC-GOSISDBHSA-N
Physicochemical Property
logP
1.9895
Rotatable Bonds
7
Heavy Atom Count
25
Polar Areas
59
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
25

"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: 977190
ChEMBL ID
CHEMBL2449499
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 = 5370.32 nM
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