General Information of the Compound
Compound ID
CP0313129
Compound Name
4-(2-fluorophenyl)-5,13,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11(15)-hexaen-12-one
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Structure
Formula
C19H12FN3O
Molecular Weight
317.323
Canonical SMILES
Fc1ccccc1-c1cc2c3[nH]c4CNC(=O)c4c3ccc2cn1
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InChI
InChI=1S/C19H12FN3O/c20-14-4-2-1-3-11(14)15-7-13-10(8-21-15)5-6-12-17-16(23-18(12)13)9-22-19(17)24/h1-8,23H,9H2,(H,22,24)
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InChIKey
ZQUFPLLWPVGSOW-UHFFFAOYSA-N
Physicochemical Property
logP
3.7656
Rotatable Bonds
1
Heavy Atom Count
24
Polar Areas
57.78
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
24

"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: 56676665
ChEMBL ID
CHEMBL1801378
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: PT01231, MAP kinase-activated protein kinase 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000040 THP-1 Homo sapiens (Human)  1
1
IC50 = 5078 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 85 nM