General Information of the Compound
Compound ID
CP0503502
Compound Name
7-Fluoro-3-(4-fluoro-phenyl)-3,4-dihydro-isoquinolin-1-ylamine
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Structure
Formula
C15H12F2N2
Molecular Weight
258.271
Canonical SMILES
NC1=NC(Cc2ccc(F)cc12)c1ccc(F)cc1
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InChI
InChI=1S/C15H12F2N2/c16-11-4-1-9(2-5-11)14-7-10-3-6-12(17)8-13(10)15(18)19-14/h1-6,8,14H,7H2,(H2,18,19)
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InChIKey
BPKYXHOIZZBKMI-UHFFFAOYSA-N
Physicochemical Property
logP
2.9675
Rotatable Bonds
1
Heavy Atom Count
19
Polar Areas
38.38
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
19

"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: 18785796
ChEMBL ID
CHEMBL275955
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: PT01856, Nitric oxide synthase 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000749 HUVEC-C Homo sapiens (Human)  1
1
IC50 = 55000 nM
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