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

ID: ALA2158500

PubChem CID: 56946278

Max Phase: Preclinical

Molecular Formula: C48H40N4O16S2

Molecular Weight: 992.99

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

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

Standard InChI:  InChI=1S/C48H40N4O16S2/c1-65-33-21-27(11-17-31(33)67-43(59)35-5-3-19-69-35)39-47(45(61)62,51-41(57)25-7-13-29(14-8-25)49-37(55)23-53)40(28-12-18-32(34(22-28)66-2)68-44(60)36-6-4-20-70-36)48(39,46(63)64)52-42(58)26-9-15-30(16-10-26)50-38(56)24-54/h3-22,39-40,53-54H,23-24H2,1-2H3,(H,49,55)(H,50,56)(H,51,57)(H,52,58)(H,61,62)(H,63,64)/t39-,40+,47+,48-

Standard InChI Key:  JWUZFGLIAHCNRZ-ZWYVMCSLSA-N

Molfile:  

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M  END

Associated Targets(non-human)

Glp1r Glucagon-like peptide 1 receptor (331 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 992.99Molecular Weight (Monoisotopic): 992.1881AlogP: 4.51#Rotatable Bonds: 18
Polar Surface Area: 302.52Molecular Species: ACIDHBA: 16HBD: 8
#RO5 Violations: 3HBA (Lipinski): 20HBD (Lipinski): 8#RO5 Violations (Lipinski): 3
CX Acidic pKa: 2.58CX Basic pKa: CX LogP: 4.30CX LogD: -2.66
Aromatic Rings: 6Heavy Atoms: 70QED Weighted: 0.04Np Likeness Score: -0.38

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]

Source