General Information of the Compound
Compound ID
CP0397458
Compound Name
CHEMBL2158394
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Formula
C48H56N4O12
Molecular Weight
880.992
Canonical SMILES
CCCOc1ccc(cc1)[C@H]1[C@@](NC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)([C@@H](c2ccc(OCCC)cc2)[C@]1(NC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)C(O)=O)C(O)=O
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InChI
InChI=1S/C48H56N4O12/c1-9-27-61-35-23-15-29(16-24-35)37-47(41(55)56,51-39(53)31-11-19-33(20-12-31)49-43(59)63-45(3,4)5)38(30-17-25-36(26-18-30)62-28-10-2)48(37,42(57)58)52-40(54)32-13-21-34(22-14-32)50-44(60)64-46(6,7)8/h11-26,37-38H,9-10,27-28H2,1-8H3,(H,49,59)(H,50,60)(H,51,53)(H,52,54)(H,55,56)(H,57,58)/t37-,38+,47+,48-
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InChIKey
JVUHGAZCPZCAAA-WSURUOAESA-N
Physicochemical Property
logP
8.346
Rotatable Bonds
16
Heavy Atom Count
64
Polar Areas
227.92
Hydrogen Bond Donor Count
6
Hydrogen Bond Acceptor Count
10
Complexity
64

"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
SID: 135648809
ChEMBL ID
CHEMBL2158394
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 > 20000 nM
   TI
   LI
   LO
   TS
2
IC50 > 20000 nM
   TI
   LI
   LO
   TS