General Information of the Compound
Compound ID
CP0968320
Compound Name
3,5-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(Nc1ccccc1C(=O)NCCN1CCOCC1)c1cc(F)cc(F)c1
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InChI
InChI=1S/C20H21F2N3O3/c21-15-11-14(12-16(22)13-15)19(26)24-18-4-2-1-3-17(18)20(27)23-5-6-25-7-9-28-10-8-25/h1-4,11-13H,5-10H2,(H,23,27)(H,24,26)
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InChIKey
IEKNFWYKDKTNTH-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: 121437219
ChEMBL ID
CHEMBL4534875
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 = 237.8 nM
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