General Information of the Compound
Compound ID
CP0546032
Compound Name
6-(3-(3- (dimethylamino)-1- phenylpropoxy)phenyl)- 2-(ethylamino)-9- methyl-6,7,8,9- tetrahydro-5H- pyrimido[4,5- e][1,4]diazepin-5-one
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Structure
Formula
C27H34N6O2
Molecular Weight
474.609
Canonical SMILES
CCNc1ncc2c(n1)N(C)CCN(c1cccc(OC(CCN(C)C)c3ccccc3)c1)C2=O
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InChI
InChI=1S/C27H34N6O2/c1-5-28-27-29-19-23-25(30-27)32(4)16-17-33(26(23)34)21-12-9-13-22(18-21)35-24(14-15-31(2)3)20-10-7-6-8-11-20/h6-13,18-19,24H,5,14-17H2,1-4H3,(H,28,29,30)
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InChIKey
YMFQGYSHWSFIGC-UHFFFAOYSA-N
Physicochemical Property
logP
4.0768
Rotatable Bonds
9
Heavy Atom Count
35
Polar Areas
73.83
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
35

"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: 132088987
ChEMBL ID
CHEMBL4762006
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 = 1862 nM
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