General Information of the Compound
Compound ID
CP0449692
Compound Name
CHEMBL2158420
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Formula
C54H48N4O14S2
Molecular Weight
1041.126
Canonical SMILES
COc1cc(ccc1OC(=O)c1cccs1)[C@H]1[C@@](NC(=O)c2ccc(NC(=O)C3CCC3)cc2)([C@@H](c2ccc(OC(=O)c3cccs3)c(OC)c2)[C@]1(NC(=O)c1ccc(NC(=O)C2CCC2)cc1)C(O)=O)C(O)=O
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InChI
InChI=1S/C54H48N4O14S2/c1-69-39-27-33(17-23-37(39)71-49(63)41-11-5-25-73-41)43-53(51(65)66,57-47(61)31-13-19-35(20-14-31)55-45(59)29-7-3-8-29)44(34-18-24-38(40(28-34)70-2)72-50(64)42-12-6-26-74-42)54(43,52(67)68)58-48(62)32-15-21-36(22-16-32)56-46(60)30-9-4-10-30/h5-6,11-30,43-44H,3-4,7-10H2,1-2H3,(H,55,59)(H,56,60)(H,57,61)(H,58,62)(H,65,66)(H,67,68)/t43-,44+,53+,54-
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InChIKey
LTSNYWDTJJGUQK-UPVSNBQXSA-N
Physicochemical Property
logP
8.1302
Rotatable Bonds
18
Heavy Atom Count
74
Polar Areas
262.06
Hydrogen Bond Donor Count
6
Hydrogen Bond Acceptor Count
14
Complexity
74

"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: 135647744
ChEMBL ID
CHEMBL2158420
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 = 749 nM
   TI
   LI
   LO
   TS
2
IC50 = 1200 nM
   TI
   LI
   LO
   TS