General Information of the Compound
Compound ID
CP0117230
Compound Name
2-amino-N-[4-(3-cyano-1-ethylindol-5-yl)oxyphenyl]acetamide
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Structure
Formula
C19H18N4O2
Molecular Weight
334.379
Canonical SMILES
CCn1cc(C#N)c2cc(Oc3ccc(NC(=O)CN)cc3)ccc12
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InChI
InChI=1S/C19H18N4O2/c1-2-23-12-13(10-20)17-9-16(7-8-18(17)23)25-15-5-3-14(4-6-15)22-19(24)11-21/h3-9,12H,2,11,21H2,1H3,(H,22,24)
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InChIKey
WCOKYGLNANNIJT-UHFFFAOYSA-N
Physicochemical Property
logP
3.22238
Rotatable Bonds
5
Heavy Atom Count
25
Polar Areas
93.07
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
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: 118735775
ChEMBL ID
CHEMBL3422661
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: PT02399, 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000068 A-549 Homo sapiens (Human)  1
1
IC50 > 30000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 562 nM