General Information of the Compound
Compound ID
CP0051595
Compound Name
3-(5-(2,3-dihydrobenzo[b][1,4]dioxin-6-ylamino)-1,3,4-oxadiazol-2-yl)-N-(pyridin-3-ylmethyl)pyridin-2-amine
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Structure
Formula
C21H18N6O3
Molecular Weight
402.414
Canonical SMILES
C(Nc1ncccc1-c1nnc(Nc2ccc3OCCOc3c2)o1)c1cccnc1
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InChI
InChI=1S/C21H18N6O3/c1-3-14(12-22-7-1)13-24-19-16(4-2-8-23-19)20-26-27-21(30-20)25-15-5-6-17-18(11-15)29-10-9-28-17/h1-8,11-12H,9-10,13H2,(H,23,24)(H,25,27)
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InChIKey
XINWQRHEYTZCMW-UHFFFAOYSA-N
Physicochemical Property
logP
3.6535
Rotatable Bonds
6
Heavy Atom Count
30
Polar Areas
107.22
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
9
Complexity
30

"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: 11258149
SID: 16343615
ChEMBL ID
CHEMBL203062
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
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 > 10000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 > 10000 nM