General Information of the Compound
Compound ID
CP0392343
Compound Name
N-[4-(furan-2-yl)-11-(3-methylbutyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-phenylacetamide
    Show/Hide
Structure
Formula
C23H23N7O2
Molecular Weight
429.484
Canonical SMILES
CC(C)CCn1cc2c(n1)nc(NC(=O)Cc1ccccc1)n1nc(nc21)-c1ccco1
    Show/Hide
InChI
InChI=1S/C23H23N7O2/c1-15(2)10-11-29-14-17-20(27-29)26-23(24-19(31)13-16-7-4-3-5-8-16)30-22(17)25-21(28-30)18-9-6-12-32-18/h3-9,12,14-15H,10-11,13H2,1-2H3,(H,24,26,27,31)
    Show/Hide
InChIKey
MXFWGZWWOLYNTJ-UHFFFAOYSA-N
Physicochemical Property
logP
3.9613
Rotatable Bonds
7
Heavy Atom Count
32
Polar Areas
103.14
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
Complexity
32

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 11080491
SID: 16150155
ChEMBL ID
CHEMBL132806
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: PT00840, Adenosine receptor A1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 200 nM
   TI
   LI
   LO
   TS
Protein ID: PT00862, Adenosine receptor A2a
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 57 nM
   TI
   LI
   LO
   TS
Protein ID: PT01278, Adenosine receptor A2b
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 190 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 31 nM
   TI
   LI
   LO
   TS
Protein ID: PT01279, Adenosine receptor A3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 81 nM
   TI
   LI
   LO
   TS