General Information of the Compound
Compound ID
CP0909593
Compound Name
2-[(2-fluorobenzoyl)amino]-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide
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Structure
Formula
C21H24FN3O4
Molecular Weight
401.438
Canonical SMILES
COc1cccc(C(=O)NCCN2CCOCC2)c1NC(=O)c1ccccc1F
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InChI
InChI=1S/C21H24FN3O4/c1-28-18-8-4-6-16(20(26)23-9-10-25-11-13-29-14-12-25)19(18)24-21(27)15-5-2-3-7-17(15)22/h2-8H,9-14H2,1H3,(H,23,26)(H,24,27)
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InChIKey
KPDBKLUWXGSIBM-UHFFFAOYSA-N
Physicochemical Property
logP
2.1486
Rotatable Bonds
7
Heavy Atom Count
29
Polar Areas
79.9
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
29

"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: 117846444
ChEMBL ID
CHEMBL4562558
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
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 11.95 nM
   TI
   LI
   LO
   TS
CL000111 MDA-MB-231 Homo sapiens (Human)  1
1
IC50 = 1070 nM
   TI
   LI
   LO
   TS