General Information of the Compound
Compound ID
CP0254940
Compound Name
(S)-N-(2-(3-Aminopiperidin-1-yl)-5-(trifluoromethyl)phenyl)-5-(2-(2-aminopyrimidin-5-yl)ethynyl)-2-fluorobenzamide
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Structure
Formula
C25H22F4N6O
Molecular Weight
498.484
Canonical SMILES
N[C@H]1CCCN(C1)c1ccc(cc1NC(=O)c1cc(ccc1F)C#Cc1cnc(N)nc1)C(F)(F)F
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InChI
InChI=1S/C25H22F4N6O/c26-20-7-5-15(3-4-16-12-32-24(31)33-13-16)10-19(20)23(36)34-21-11-17(25(27,28)29)6-8-22(21)35-9-1-2-18(30)14-35/h5-8,10-13,18H,1-2,9,14,30H2,(H,34,36)(H2,31,32,33)/t18-/m0/s1
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InChIKey
UWBXUVYFALFCFH-SFHVURJKSA-N
Physicochemical Property
logP
3.7963
Rotatable Bonds
3
Heavy Atom Count
36
Polar Areas
110.16
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Complexity
36

"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: 11526166
SID: 16628114
ChEMBL ID
CHEMBL374079
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: PT00883, Angiopoietin-1 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000213 EA.hy 926 Homo sapiens (Human)  1
1
IC50 = 33 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 13 nM