General Information of the Compound
Compound ID
CP0449690
Compound Name
CHEMBL2158497
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Formula
C54H50N6O18S2
Molecular Weight
1135.152
Canonical SMILES
CCOC(=O)CNC(=O)Nc1ccc(cc1)C(=O)N[C@@]1([C@H](c2ccc(OC(=O)c3cccs3)c(OC)c2)[C@](NC(=O)c2ccc(NC(=O)NCC(=O)OCC)cc2)([C@@H]1c1ccc(OC(=O)c2cccs2)c(OC)c1)C(O)=O)C(O)=O
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InChI
InChI=1S/C54H50N6O18S2/c1-5-75-41(61)27-55-51(71)57-33-17-11-29(12-18-33)45(63)59-53(49(67)68)43(31-15-21-35(37(25-31)73-3)77-47(65)39-9-7-23-79-39)54(50(69)70,44(53)32-16-22-36(38(26-32)74-4)78-48(66)40-10-8-24-80-40)60-46(64)30-13-19-34(20-14-30)58-52(72)56-28-42(62)76-6-2/h7-26,43-44H,5-6,27-28H2,1-4H3,(H,59,63)(H,60,64)(H,67,68)(H,69,70)(H2,55,57,71)(H2,56,58,72)/t43-,44+,53+,54-
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InChIKey
BOEWWIOHAMEASM-UPVSNBQXSA-N
Physicochemical Property
logP
6.0222
Rotatable Bonds
22
Heavy Atom Count
80
Polar Areas
338.72
Hydrogen Bond Donor Count
8
Hydrogen Bond Acceptor Count
18
Complexity
80

"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: 135648456
ChEMBL ID
CHEMBL2158497
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 = 4496 nM
   TI
   LI
   LO
   TS
2
IC50 = 4300 nM
   TI
   LI
   LO
   TS