General Information of the Compound
Compound ID
CP0443856
Compound Name
US8802673, 73
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Structure
Formula
C18H24N4O
Molecular Weight
312.417
Canonical SMILES
CC(C)c1cnc(Nc2ccc(cc2)[C@H]2CNCCO2)nc1C
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InChI
InChI=1S/C18H24N4O/c1-12(2)16-10-20-18(21-13(16)3)22-15-6-4-14(5-7-15)17-11-19-8-9-23-17/h4-7,10,12,17,19H,8-9,11H2,1-3H3,(H,20,21,22)/t17-/m1/s1
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InChIKey
BTSKXINOIBFKMC-QGZVFWFLSA-N
Physicochemical Property
logP
3.31292
Rotatable Bonds
4
Heavy Atom Count
23
Polar Areas
59.07
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
23

"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: 68325419
ChEMBL ID
CHEMBL3701972
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 = 9.6 nM
   TI
   LI
   LO
   TS
Protein ID: PT06968, Trace amine-associated receptor 7b
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 35 nM
   TI
   LI
   LO
   TS