General Information of the Compound
Compound ID
CP0903735
Compound Name
2,6-difluoro-N-(2-[(2-morpholin-4-ylethyl)carbamoyl]phenyl)benzamide
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Structure
Formula
C20H21F2N3O3
Molecular Weight
389.402
Canonical SMILES
O=C(NCCN1CCOCC1)c1ccccc1NC(=O)c1c(F)cccc1F
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InChI
InChI=1S/C20H21F2N3O3/c21-15-5-3-6-16(22)18(15)20(27)24-17-7-2-1-4-14(17)19(26)23-8-9-25-10-12-28-13-11-25/h1-7H,8-13H2,(H,23,26)(H,24,27)
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InChIKey
PVIMLSIIJTUGBU-UHFFFAOYSA-N
Physicochemical Property
logP
2.2791
Rotatable Bonds
6
Heavy Atom Count
28
Polar Areas
70.67
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
28

"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: 117846523
ChEMBL ID
CHEMBL4522736
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: PT07141, B-cell lymphoma 3 protein
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000111 MDA-MB-231 Homo sapiens (Human)  1
1
IC50 = 705.9 nM
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