General Information of the Compound
Compound ID
CP0882954
Compound Name
rel-(1,2-cis-2,3-trans-3,4-trans)-1,3-bis(4-((t-butoxycarbonyl)amino)-benzamido)-2,4-bis(3-methoxy-4-(thiophene-2-carbonyloxy)-phenyl)cyclobutane-1,3-dicarboxylic Acid
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Formula
C54H52N4O16S2
Molecular Weight
1077.156
Canonical SMILES
COc1cc([C@H]2[C@](NC(=O)c3ccc(NC(=O)OC(C)(C)C)cc3)(C(=O)O)[C@@H](c3ccc(OC(=O)c4cccs4)c(OC)c3)[C@@]2(NC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)C(=O)O)ccc1OC(=O)c1cccs1
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InChI
InChI=1S/C54H52N4O16S2/c1-51(2,3)73-49(67)55-33-19-13-29(14-20-33)43(59)57-53(47(63)64)41(31-17-23-35(37(27-31)69-7)71-45(61)39-11-9-25-75-39)54(48(65)66,58-44(60)30-15-21-34(22-16-30)56-50(68)74-52(4,5)6)42(53)32-18-24-36(38(28-32)70-8)72-46(62)40-12-10-26-76-40/h9-28,41-42H,1-8H3,(H,55,67)(H,56,68)(H,57,59)(H,58,60)(H,63,64)(H,65,66)/t41-,42+,53-,54-
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InChIKey
JSLFGFBQFKCNSQ-HODZQBKFSA-N
Physicochemical Property
logP
9.347
Rotatable Bonds
16
Heavy Atom Count
76
Polar Areas
280.52
Hydrogen Bond Donor Count
6
Hydrogen Bond Acceptor Count
16
Complexity
76

"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: 135647512
ChEMBL ID
CHEMBL2158414
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 = 3600 nM
   TI
   LI
   LO
   TS