General Information of the Compound
Compound ID
CP0575276
Compound Name
N-ethyl-9-methyl-6-(3- (5-methyl-1,3,4- oxadiazol-2-yl)phenyl)- 6,7,8,9-tetrahydro-5H- pyrimido[4,5- e][1,4]diazepin-2- amine
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Structure
Formula
C19H23N7O
Molecular Weight
365.441
Canonical SMILES
CCNc1ncc2CN(CCN(C)c2n1)c1cccc(c1)-c1nnc(C)o1
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InChI
InChI=1S/C19H23N7O/c1-4-20-19-21-11-15-12-26(9-8-25(3)17(15)22-19)16-7-5-6-14(10-16)18-24-23-13(2)27-18/h5-7,10-11H,4,8-9,12H2,1-3H3,(H,20,21,22)
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InChIKey
OOWMYUXZLGOTTK-UHFFFAOYSA-N
Physicochemical Property
logP
2.72322
Rotatable Bonds
4
Heavy Atom Count
27
Polar Areas
83.21
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
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: 132088904
ChEMBL ID
CHEMBL4798113
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 > 10000 nM
   TI
   LI
   LO
   TS