General Information of the Compound
Compound ID
CP0452211
Compound Name
CHEMBL2158315
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Formula
C58H68N4O16
Molecular Weight
1077.194
Canonical SMILES
COc1cc(ccc1OC(=O)C1CCCCC1)[C@H]1[C@@](NC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)([C@@H](c2ccc(OC(=O)C3CCCCC3)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/C58H68N4O16/c1-55(2,3)77-53(71)59-39-25-19-33(20-26-39)47(63)61-57(51(67)68)45(37-23-29-41(43(31-37)73-7)75-49(65)35-15-11-9-12-16-35)58(52(69)70,62-48(64)34-21-27-40(28-22-34)60-54(72)78-56(4,5)6)46(57)38-24-30-42(44(32-38)74-8)76-50(66)36-17-13-10-14-18-36/h19-32,35-36,45-46H,9-18H2,1-8H3,(H,59,71)(H,60,72)(H,61,63)(H,62,64)(H,67,68)(H,69,70)/t45-,46+,57+,58-
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InChIKey
VUVSVBSYRWISSK-QRQFRSKWSA-N
Physicochemical Property
logP
9.757
Rotatable Bonds
16
Heavy Atom Count
78
Polar Areas
280.52
Hydrogen Bond Donor Count
6
Hydrogen Bond Acceptor Count
14
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: 135648224
ChEMBL ID
CHEMBL2158315
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 > 20000 nM
   TI
   LI
   LO
   TS
2
IC50 > 20000 nM
   TI
   LI
   LO
   TS