General Information of the Compound
Compound ID
CP0440978
Compound Name
CHEMBL2158407
    Show/Hide
Formula
C50H56N4O16
Molecular Weight
969.01
Canonical SMILES
CCC(=O)Oc1ccc(cc1OC)[C@H]1[C@@](NC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)([C@@H](c2ccc(OC(=O)CC)c(OC)c2)[C@]1(NC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)C(O)=O)C(O)=O
    Show/Hide
InChI
InChI=1S/C50H56N4O16/c1-11-37(55)67-33-23-17-29(25-35(33)65-9)39-49(43(59)60,53-41(57)27-13-19-31(20-14-27)51-45(63)69-47(3,4)5)40(30-18-24-34(36(26-30)66-10)68-38(56)12-2)50(39,44(61)62)54-42(58)28-15-21-32(22-16-28)52-46(64)70-48(6,7)8/h13-26,39-40H,11-12H2,1-10H3,(H,51,63)(H,52,64)(H,53,57)(H,54,58)(H,59,60)(H,61,62)/t39-,40+,49+,50-
    Show/Hide
InChIKey
DNTIBDFTYUIOTF-PWLVVXBFSA-N
Physicochemical Property
logP
7.4164
Rotatable Bonds
16
Heavy Atom Count
70
Polar Areas
280.52
Hydrogen Bond Donor Count
6
Hydrogen Bond Acceptor Count
14
Complexity
70

"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
SID: 135647747
ChEMBL ID
CHEMBL2158407
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: PT06275, Glucagon-like peptide 1 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
EC50 = 2499 nM
   TI
   LI
   LO
   TS
2
IC50 = 2700 nM
   TI
   LI
   LO
   TS