General Information of the Compound
Compound ID
CP0697060
Compound Name
US9073922, 219
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Structure
Formula
C21H19FN2O3
Molecular Weight
366.392
Canonical SMILES
COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(C(=O)O)CC3)cc12
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InChI
InChI=1S/C21H19FN2O3/c1-27-19-7-6-14(22)10-16(19)15-8-9-23-20-17(15)11-18(24-20)12-2-4-13(5-3-12)21(25)26/h2,6-11,13H,3-5H2,1H3,(H,23,24)(H,25,26)
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InChIKey
DPGRHRYLFMBPHK-UHFFFAOYSA-N
Physicochemical Property
logP
4.6457
Rotatable Bonds
4
Heavy Atom Count
27
Polar Areas
75.21
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
27

"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: 90413704
ChEMBL ID
CHEMBL3668489
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: PT01235, Cyclin-dependent kinase 9
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000052 A-431 Homo sapiens (Human)  1
1
IC50 = 2100 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 62 nM
2 IC50 = 75 nM