General Information of the Compound
Compound ID
CP0434857
Compound Name
1-((2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methyl)-4-((3-(2-phenoxypyridin-3-yl)-1,2,4-oxadiazol-5-yl)methyl)-1,4-diazepane
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Structure
Formula
C28H29N5O4
Molecular Weight
499.571
Canonical SMILES
C(C1COc2ccccc2O1)N1CCCN(Cc2nc(no2)-c2cccnc2Oc2ccccc2)CC1
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InChI
InChI=1S/C28H29N5O4/c1-2-8-21(9-3-1)36-28-23(10-6-13-29-28)27-30-26(37-31-27)19-33-15-7-14-32(16-17-33)18-22-20-34-24-11-4-5-12-25(24)35-22/h1-6,8-13,22H,7,14-20H2
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InChIKey
YWALOGYVALOLTL-UHFFFAOYSA-N
Physicochemical Property
logP
4.2716
Rotatable Bonds
7
Heavy Atom Count
37
Polar Areas
85.98
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
9
Complexity
37

"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: 44579272
ChEMBL ID
CHEMBL491420
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: PT01650, Alpha-2A adrenergic receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
Ki = 15.4 nM
   TI
   LI
   LO
   TS
2
Ki = 44.8 nM
   TI
   LI
   LO
   TS
Protein ID: PT02026, Alpha-2B adrenergic receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
Ki = 5.2 nM
   TI
   LI
   LO
   TS
2
Ki = 15.3 nM
   TI
   LI
   LO
   TS
Protein ID: PT01598, Alpha-2C adrenergic receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
Ki = 1.7 nM
   TI
   LI
   LO
   TS
2
Ki = 1.9 nM
   TI
   LI
   LO
   TS