General Information of the Compound
Compound ID
CP0573054
Compound Name
(6S)-13-(ethylamino)-8-[3-[3-(methylamino)-1-phenylpropoxy]phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
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Formula
C28H34N6O2
Molecular Weight
486.62
Canonical SMILES
CCNc1ncc2c(n1)N1CCC[C@H]1CN(c1cccc(OC(CCNC)c3ccccc3)c1)C2=O
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InChI
InChI=1S/C28H34N6O2/c1-3-30-28-31-18-24-26(32-28)33-16-8-12-22(33)19-34(27(24)35)21-11-7-13-23(17-21)36-25(14-15-29-2)20-9-5-4-6-10-20/h4-7,9-11,13,17-18,22,25,29H,3,8,12,14-16,19H2,1-2H3,(H,30,31,32)/t22-,25?/m0/s1
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InChIKey
QLIONHKEMUXUQB-XADRRFQNSA-N
Physicochemical Property
logP
4.2672
Rotatable Bonds
9
Heavy Atom Count
36
Polar Areas
82.62
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
36

"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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ChEMBL ID
CHEMBL4756591
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: PT01026, Sodium-dependent noradrenaline transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 1533 nM
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