General Information of the Compound
Compound ID
CP0540263
Compound Name
US8633231, 2
    Show/Hide
Structure
Formula
C27H31Cl2N7O2
Molecular Weight
556.498
Canonical SMILES
CC(C)(C)CC[C@@H](N1C(=O)C(=NC1(C)C)c1cc(Cl)cc(Cl)c1)c1ccc(cc1)C(=O)NCc1nnn[nH]1
    Show/Hide
InChI
InChI=1S/C27H31Cl2N7O2/c1-26(2,3)11-10-21(16-6-8-17(9-7-16)24(37)30-15-22-32-34-35-33-22)36-25(38)23(31-27(36,4)5)18-12-19(28)14-20(29)13-18/h6-9,12-14,21H,10-11,15H2,1-5H3,(H,30,37)(H,32,33,34,35)/t21-/m1/s1
    Show/Hide
InChIKey
JXEGEOADVWSIAV-OAQYLSRUSA-N
Physicochemical Property
logP
5.3715
Rotatable Bonds
8
Heavy Atom Count
38
Polar Areas
116.23
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
38

"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: 56602804
SID: 134336454
ChEMBL ID
CHEMBL3238233
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: PT01473, Glucagon receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 3700 nM
   TI
   LI
   LO
   TS
Protein ID: PT01356, Glucagon-like peptide 1 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 > 10000 nM
   TI
   LI
   LO
   TS