General Information of the Compound
Compound ID
CP0476877
Compound Name
CHEMBL2158313
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Formula
C56H56N4O16S2
Molecular Weight
1105.21
Canonical SMILES
COc1cc(ccc1OC(=O)c1ccc(C)s1)[C@H]1[C@@](NC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)([C@@H](c2ccc(OC(=O)c3ccc(C)s3)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/C56H56N4O16S2/c1-29-11-25-41(77-29)47(63)73-37-23-17-33(27-39(37)71-9)43-55(49(65)66,59-45(61)31-13-19-35(20-14-31)57-51(69)75-53(3,4)5)44(34-18-24-38(40(28-34)72-10)74-48(64)42-26-12-30(2)78-42)56(43,50(67)68)60-46(62)32-15-21-36(22-16-32)58-52(70)76-54(6,7)8/h11-28,43-44H,1-10H3,(H,57,69)(H,58,70)(H,59,61)(H,60,62)(H,65,66)(H,67,68)/t43-,44+,55+,56-
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InChIKey
YRYQHOUDYAAXOD-FVWVOGBMSA-N
Physicochemical Property
logP
9.96384
Rotatable Bonds
16
Heavy Atom Count
78
Polar Areas
280.52
Hydrogen Bond Donor Count
6
Hydrogen Bond Acceptor Count
16
Complexity
78

"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: 135648102
ChEMBL ID
CHEMBL2158313
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 = 19055 nM
   TI
   LI
   LO
   TS
2
IC50 = 17500 nM
   TI
   LI
   LO
   TS