General Information of the Compound
Compound ID
CP0409438
Compound Name
2-imino-N-[3-[(2-imino-8-methoxychromene-3-carbonyl)amino]propyl]-8-methoxychromene-3-carboxamide
    Show/Hide
Structure
Formula
C25H24N4O6
Molecular Weight
476.489
Canonical SMILES
COc1cccc2cc(C(=O)NCCCNC(=O)c3cc4cccc(OC)c4oc3=N)c(=N)oc12
    Show/Hide
InChI
InChI=1S/C25H24N4O6/c1-32-18-8-3-6-14-12-16(22(26)34-20(14)18)24(30)28-10-5-11-29-25(31)17-13-15-7-4-9-19(33-2)21(15)35-23(17)27/h3-4,6-9,12-13,26-27H,5,10-11H2,1-2H3,(H,28,30)(H,29,31)
    Show/Hide
InChIKey
RDILGXZZHKVVQM-UHFFFAOYSA-N
Physicochemical Property
logP
2.70504
Rotatable Bonds
8
Heavy Atom Count
35
Polar Areas
150.64
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
8
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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 70688247
ChEMBL ID
CHEMBL2042060
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: PT00862, Adenosine receptor A2a
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
Ki = 398.11 nM
   TI
   LI
   LO
   TS
Protein ID: PT01278, Adenosine receptor A2b
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 10000 nM
   TI
   LI
   LO
   TS