(1,2-cis-2,3-cis-3,4-cis)-1,3-Bis(4-isobutyramidobenzamido)-2,4-bis(3-methoxy-4-(thiophene-2-carbonyloxy)phenyl)cyclobutane-1,3-dicarboxylic Acid

ID: ALA2158488

PubChem CID: 56945626

Max Phase: Preclinical

Molecular Formula: C52H48N4O14S2

Molecular Weight: 1017.10

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1cc([C@H]2[C@](NC(=O)c3ccc(NC(=O)C(C)C)cc3)(C(=O)O)[C@@H](c3ccc(OC(=O)c4cccs4)c(OC)c3)[C@]2(NC(=O)c2ccc(NC(=O)C(C)C)cc2)C(=O)O)ccc1OC(=O)c1cccs1

Standard InChI: InChI=1S/C52H48N4O14S2/c1-27(2)43(57)53-33-17-11-29(12-18-33)45(59)55-51(49(63)64)41(31-15-21-35(37(25-31)67-5)69-47(61)39-9-7-23-71-39)52(50(65)66,56-46(60)30-13-19-34(20-14-30)54-44(58)28(3)4)42(51)32-16-22-36(38(26-32)68-6)70-48(62)40-10-8-24-72-40/h7-28,41-42H,1-6H3,(H,53,57)(H,54,58)(H,55,59)(H,56,60)(H,63,64)(H,65,66)/t41-,42+,51+,52-

Standard InChI Key: YCBYMFFEJARIGU-OKSULDPSSA-N

Molfile:

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M  END

Associated Targets(non-human)

Glp1r Glucagon-like peptide 1 receptor (331 Activities)

Discover Target: Glp1r

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mus musculus (284745 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1017.10	Molecular Weight (Monoisotopic): 1016.2608	AlogP: ┄	#Rotatable Bonds: ┄
Polar Surface Area: ┄	Molecular Species: ┄	HBA: ┄	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): ┄	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: ┄	CX LogD: ┄
Aromatic Rings: ┄	Heavy Atoms: ┄	QED Weighted: ┄	Np Likeness Score: ┄

References

1. Liu Q, Li N, Yuan Y, Lu H, Wu X, Zhou C, He M, Su H, Zhang M, Wang J, Wang B, Wang Y, Ma D, Ye Y, Weiss HC, Gesing ER, Liao J, Wang MW.. (2012) Cyclobutane derivatives as novel nonpeptidic small molecule agonists of glucagon-like peptide-1 receptor., 55 (1): [PMID:22103243] [10.1021/jm201150j]
2. Menezes JCJMDS, Diederich MF.. (2019) Natural dimers of coumarin, chalcones, and resveratrol and the link between structure and pharmacology., 182 [PMID:31494471] [10.1016/j.ejmech.2019.111637]

(1,2-cis-2,3-cis-3,4-cis)-1,3-Bis(4-isobutyramidobenzamido)-2,4-bis(3-methoxy-4-(thiophene-2-carbonyloxy)phenyl)cyclobutane-1,3-dicarboxylic Acid

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source