General Information of the Compound
Compound ID
CP0954950
Compound Name
2-[(2-fluorobenzoyl)amino]-N-(pyrrolidin-1-ylmethyl)benzamide
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Structure
Formula
C19H20FN3O2
Molecular Weight
341.386
Canonical SMILES
O=C(Nc1ccccc1C(=O)NCN1CCCC1)c1ccccc1F
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InChI
InChI=1S/C19H20FN3O2/c20-16-9-3-1-7-14(16)19(25)22-17-10-4-2-8-15(17)18(24)21-13-23-11-5-6-12-23/h1-4,7-10H,5-6,11-13H2,(H,21,24)(H,22,25)
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InChIKey
LQCUHXFMIRQGKJ-UHFFFAOYSA-N
Physicochemical Property
logP
2.8611
Rotatable Bonds
5
Heavy Atom Count
25
Polar Areas
61.44
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
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: 155544560
ChEMBL ID
CHEMBL4528261
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 = 2490 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 10410 nM
   TI
   LI
   LO
   TS