General Information of the Compound
Compound ID
CP0565474
Compound Name
16-hydroxy-4,14,18-triazaheptacyclo[12.10.2.0^{2,6}.0^{7,26}.0^{8,13}.0^{18,25}.0^{19,24}]hexacosa-1(25),2(6),7(26),8,10,12,19(24),20,22-nonaen-3-one
    Show/Hide
Structure
Formula
C23H17N3O2
Molecular Weight
367.408
Canonical SMILES
OC1Cn2c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n(C1)c4c23
    Show/Hide
InChI
InChI=1S/C23H17N3O2/c27-12-10-25-16-7-3-1-5-13(16)18-15-9-24-23(28)20(15)19-14-6-2-4-8-17(14)26(11-12)22(19)21(18)25/h1-8,12,27H,9-11H2,(H,24,28)
    Show/Hide
InChIKey
WFJRRXIAEUUFPW-UHFFFAOYSA-N
Physicochemical Property
logP
3.5203
Rotatable Bonds
0
Heavy Atom Count
28
Polar Areas
59.19
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
28

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 19917815
ChEMBL ID
CHEMBL234086
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: PT00892, Tyrosine-protein kinase JAK3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000012 Sf21 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 142 nM
   TI
   LI
   LO
   TS