General Information of the Compound
Compound ID
CP0961320
Compound Name
SID49641120
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Structure
Formula
C17H14FNO
Molecular Weight
267.303
Canonical SMILES
CC(=O)c1cn(Cc2ccc(F)cc2)c2ccccc12
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InChI
InChI=1S/C17H14FNO/c1-12(20)16-11-19(17-5-3-2-4-15(16)17)10-13-6-8-14(18)9-7-13/h2-9,11H,10H2,1H3
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InChIKey
NNFLDMKXJVUQQX-UHFFFAOYSA-N
Physicochemical Property
logP
4.0313
Rotatable Bonds
3
Heavy Atom Count
20
Polar Areas
22
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Complexity
20

"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: 1088521
SID: 16667466
ChEMBL ID
CHEMBL1394332
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: PT06172, Mothers against decapentaplegic homolog 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000063 Hep-G2 Homo sapiens (Human)  1
1
Potency ~ 1835.6 nM
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