General Information of the Compound
Compound ID
CP0397449
Compound Name
CHEMBL2158408
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Formula
C52H60N4O16
Molecular Weight
997.064
Canonical SMILES
CCCC(=O)Oc1ccc(cc1OC)[C@H]1[C@@](NC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)([C@@H](c2ccc(OC(=O)CCC)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/C52H60N4O16/c1-11-13-39(57)69-35-25-19-31(27-37(35)67-9)41-51(45(61)62,55-43(59)29-15-21-33(22-16-29)53-47(65)71-49(3,4)5)42(32-20-26-36(38(28-32)68-10)70-40(58)14-12-2)52(41,46(63)64)56-44(60)30-17-23-34(24-18-30)54-48(66)72-50(6,7)8/h15-28,41-42H,11-14H2,1-10H3,(H,53,65)(H,54,66)(H,55,59)(H,56,60)(H,61,62)(H,63,64)/t41-,42+,51+,52-
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InChIKey
LKVGZPHMARBMPN-OKSULDPSSA-N
Physicochemical Property
logP
8.1966
Rotatable Bonds
18
Heavy Atom Count
72
Polar Areas
280.52
Hydrogen Bond Donor Count
6
Hydrogen Bond Acceptor Count
14
Complexity
72

"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: 135647863
ChEMBL ID
CHEMBL2158408
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 = 3334 nM
   TI
   LI
   LO
   TS
2
IC50 = 7500 nM
   TI
   LI
   LO
   TS