General Information of the Compound
Compound ID
CP0445296
Compound Name
CHEMBL2158401
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Formula
C48H54N6O14
Molecular Weight
938.988
Canonical SMILES
COc1cc(ccc1NC(C)=O)[C@H]1[C@@](NC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)([C@@H](c2ccc(NC(C)=O)c(OC)c2)[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/C48H54N6O14/c1-25(55)49-33-21-15-29(23-35(33)65-9)37-47(41(59)60,53-39(57)27-11-17-31(18-12-27)51-43(63)67-45(3,4)5)38(30-16-22-34(50-26(2)56)36(24-30)66-10)48(37,42(61)62)54-40(58)28-13-19-32(20-14-28)52-44(64)68-46(6,7)8/h11-24,37-38H,1-10H3,(H,49,55)(H,50,56)(H,51,63)(H,52,64)(H,53,57)(H,54,58)(H,59,60)(H,61,62)/t37-,38+,47+,48-
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InChIKey
ZGKVMENQUUSSGK-WSURUOAESA-N
Physicochemical Property
logP
6.7024
Rotatable Bonds
14
Heavy Atom Count
68
Polar Areas
286.12
Hydrogen Bond Donor Count
8
Hydrogen Bond Acceptor Count
12
Complexity
68

"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: 135649134
ChEMBL ID
CHEMBL2158401
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)  1
1
EC50 > 20000 nM
   TI
   LI
   LO
   TS