General Information of the Compound
Compound ID
CP0431006
Compound Name
4-pyridinoxy-2-anilinopyridine-based compound, 16
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Structure
Formula
C23H21N5O3S
Molecular Weight
447.52
Canonical SMILES
Cc1cc(Oc2ccnc(Nc3ccc(cc3)S(N)(=O)=O)c2)c(nc1C)-c1ccccn1
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InChI
InChI=1S/C23H21N5O3S/c1-15-13-21(23(27-16(15)2)20-5-3-4-11-25-20)31-18-10-12-26-22(14-18)28-17-6-8-19(9-7-17)32(24,29)30/h3-14H,1-2H3,(H,26,28)(H2,24,29,30)
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InChIKey
MOALCIOHALXUMT-UHFFFAOYSA-N
Physicochemical Property
logP
4.33874
Rotatable Bonds
6
Heavy Atom Count
32
Polar Areas
120.09
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
32

"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: 25192275
SID: 125299350
ChEMBL ID
CHEMBL578235
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: PT01221, TGF-beta receptor type-1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000012 Sf21 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 21 nM
   TI
   LI
   LO
   TS
CL000196 MDA-MB-468 Homo sapiens (Human)  1
1
IC50 = 27 nM
   TI
   LI
   LO
   TS