General Information of the Compound
Compound ID
CP0910426
Compound Name
US9181230, 30
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Structure
Formula
C20H19FN4O2
Molecular Weight
366.396
Canonical SMILES
O=C(Nc1cc(-c2ccc([C@H]3CNCCO3)cc2)n[nH]1)c1ccc(F)cc1
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InChI
InChI=1S/C20H19FN4O2/c21-16-7-5-15(6-8-16)20(26)23-19-11-17(24-25-19)13-1-3-14(4-2-13)18-12-22-9-10-27-18/h1-8,11,18,22H,9-10,12H2,(H2,23,24,25,26)/t18-/m1/s1
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InChIKey
BTLWTCVLPJVDEZ-GOSISDBHSA-N
Physicochemical Property
logP
3.129
Rotatable Bonds
4
Heavy Atom Count
27
Polar Areas
79.04
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
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: 71656630
ChEMBL ID
CHEMBL4114957
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: PT03226, Trace amine-associated receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 2.2 nM
   TI
   LI
   LO
   TS
Protein ID: PT03501, Trace amine-associated receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 373.6 nM
   TI
   LI
   LO
   TS