General Information of the Compound
Compound ID
CP0022961
Compound Name
(3-methoxyazetidin-1-yl)-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]methanone
    Show/Hide
Structure
Formula
C23H23N5O2
Molecular Weight
401.47
Canonical SMILES
COC1CN(C1)C(=O)c1ccc2[nH]nc(Cc3ccc(cc3)-c3cnn(C)c3)c2c1
    Show/Hide
InChI
InChI=1S/C23H23N5O2/c1-27-12-18(11-24-27)16-5-3-15(4-6-16)9-22-20-10-17(7-8-21(20)25-26-22)23(29)28-13-19(14-28)30-2/h3-8,10-12,19H,9,13-14H2,1-2H3,(H,25,26)
    Show/Hide
InChIKey
IIIQUEYXCDAEGD-UHFFFAOYSA-N
Physicochemical Property
logP
3.025
Rotatable Bonds
5
Heavy Atom Count
30
Polar Areas
76.04
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 118960213
ChEMBL ID
CHEMBL3774402
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: PT01975, Cyclin-dependent kinase 8
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 9 nM
   TI
   LI
   LO
   TS