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

ID: ALA2158422

PubChem CID: 56945502

Max Phase: Preclinical

Molecular Formula: C48H40N4O14S2

Molecular Weight: 961.00

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

Standard InChI: InChI=1S/C48H40N4O14S2/c1-25(53)49-31-15-9-27(10-16-31)41(55)51-47(45(59)60)39(29-13-19-33(35(23-29)63-3)65-43(57)37-7-5-21-67-37)48(46(61)62,52-42(56)28-11-17-32(18-12-28)50-26(2)54)40(47)30-14-20-34(36(24-30)64-4)66-44(58)38-8-6-22-68-38/h5-24,39-40H,1-4H3,(H,49,53)(H,50,54)(H,51,55)(H,52,56)(H,59,60)(H,61,62)/t39-,40+,47+,48-

Standard InChI Key: XATBHNIUXBBFGH-ZWYVMCSLSA-N

Molfile:

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M  END

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: 961.00	Molecular Weight (Monoisotopic): 960.1982	AlogP: 6.57	#Rotatable Bonds: 16
Polar Surface Area: 262.06	Molecular Species: ACID	HBA: 14	HBD: 6
#RO5 Violations: 4	HBA (Lipinski): 18	HBD (Lipinski): 6	#RO5 Violations (Lipinski): 4
CX Acidic pKa: 2.58	CX Basic pKa: ┄	CX LogP: 5.94	CX LogD: -1.03
Aromatic Rings: 6	Heavy Atoms: 68	QED Weighted: 0.04	Np Likeness Score: -0.41

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]

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

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source