General Information of the Compound
Compound ID
CP0397461
Compound Name
CHEMBL2158493
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Formula
C60H48N4O14S2
Molecular Weight
1113.192
Canonical SMILES
COc1cc(ccc1OC(=O)c1cccs1)[C@H]1[C@@](NC(=O)c2ccc(NC(=O)Cc3ccccc3)cc2)([C@@H](c2ccc(OC(=O)c3cccs3)c(OC)c2)[C@]1(NC(=O)c1ccc(NC(=O)Cc2ccccc2)cc1)C(O)=O)C(O)=O
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InChI
InChI=1S/C60H48N4O14S2/c1-75-45-33-39(21-27-43(45)77-55(69)47-15-9-29-79-47)51-59(57(71)72,63-53(67)37-17-23-41(24-18-37)61-49(65)31-35-11-5-3-6-12-35)52(40-22-28-44(46(34-40)76-2)78-56(70)48-16-10-30-80-48)60(51,58(73)74)64-54(68)38-19-25-42(26-20-38)62-50(66)32-36-13-7-4-8-14-36/h3-30,33-34,51-52H,31-32H2,1-2H3,(H,61,65)(H,62,66)(H,63,67)(H,64,68)(H,71,72)(H,73,74)/t51-,52+,59+,60-
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InChIKey
JBUZWSWSWLSKAY-NFVZYFHGSA-N
Physicochemical Property
logP
9.0154
Rotatable Bonds
20
Heavy Atom Count
80
Polar Areas
262.06
Hydrogen Bond Donor Count
6
Hydrogen Bond Acceptor Count
14
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: 135648223
ChEMBL ID
CHEMBL2158493
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
IC50 = 3200 nM
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