General Information of the Compound
Compound ID
CP0037106
Compound Name
2-[(pyridin-4-ylmethyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
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Synonyms
2-((4-pyridyl)methyl)amino-N-(3-(trifluoromethyl)phenyl)benzamide
2-((pyridin-4-ylmethyl)amino)-N-(3-(trifluoromethyl)phenyl)benzamide
2-(Pyridin-4-Ylmethylamino)-~{n}-[3-(Trifluoromethyl)phenyl]benzamide
2-[(4-pyridyl)methyl]amino-N-[3-(trifluoromethyl)phenyl] benzamide
2-[(4-pyridyl)methyl]amino-N-[3-(trifluoromethyl)phenyl]benzamide
2-[(pyridin-4-ylmethyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
269390-77-4
AAL-993
AC1O4QQI
BLAFVGLBBOPRLP-UHFFFAOYSA-N
CHEMBL153843
anthranyl amide derivative C
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Structure
Formula
C20H16F3N3O
Molecular Weight
371.362
Canonical SMILES
FC(F)(F)c1cccc(NC(=O)c2ccccc2NCc2ccncc2)c1
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InChI
InChI=1S/C20H16F3N3O/c21-20(22,23)15-4-3-5-16(12-15)26-19(27)17-6-1-2-7-18(17)25-13-14-8-10-24-11-9-14/h1-12,25H,13H2,(H,26,27)
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InChIKey
BLAFVGLBBOPRLP-UHFFFAOYSA-N
Physicochemical Property
logP
4.9648
Rotatable Bonds
5
Heavy Atom Count
27
Polar Areas
54.02
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
27

"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: 6398883
SID: 14877418
ChEMBL ID
CHEMBL153843
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: PT00864, Vascular endothelial growth factor receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
IC50 = 1.2 nM
   TI
   LI
   LO
   TS
2
IC50 = 1.24 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 90 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 14 nM
2 IC50 = 23 nM
3 IC50 = 31 nM
4 IC50 = 32 nM
5 IC50 = 39 nM
6 IC50 = 170 nM
Clinical Information about the Compound
Drug 1 ( AAL-993 )
Drug Name AAL-993
Target(s)
Fibroblast growth factor receptor 1 (FGFR1)
Inhibitor
Vascular endothelial growth factor receptor 1 (FLT-1)
Inhibitor
Vascular endothelial growth factor receptor 2 (KDR)
Inhibitor
VEGFR1 messenger RNA (VEGFR1 mRNA)
Inhibitor