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

ID: ALA2158494

PubChem CID: 56945966

Max Phase: Preclinical

Molecular Formula: C48H42N6O12S4

Molecular Weight: 1023.16

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNC(=S)Nc1ccc(C(=O)N[C@]2(C(=O)O)[C@H](c3ccc(OC(=O)c4cccs4)c(OC)c3)[C@@](NC(=O)c3ccc(NC(=S)NC)cc3)(C(=O)O)[C@@H]2c2ccc(OC(=O)c3cccs3)c(OC)c2)cc1

Standard InChI:  InChI=1S/C48H42N6O12S4/c1-49-45(67)51-29-15-9-25(10-16-29)39(55)53-47(43(59)60)37(27-13-19-31(33(23-27)63-3)65-41(57)35-7-5-21-69-35)48(44(61)62,54-40(56)26-11-17-30(18-12-26)52-46(68)50-2)38(47)28-14-20-32(34(24-28)64-4)66-42(58)36-8-6-22-70-36/h5-24,37-38H,1-4H3,(H,53,55)(H,54,56)(H,59,60)(H,61,62)(H2,49,51,67)(H2,50,52,68)/t37-,38+,47+,48-

Standard InChI Key:  DNQLXFOCVGPONC-WSURUOAESA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2158494

   2,4-Bis[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]-1,3-bis[[4-(methylcarbamothioylamino)benzoyl]amino]cyclobutane-1,3-dicarboxylic acid

Molecule Features

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: 1023.16

Molecular Weight (Monoisotopic): 1022.1744

AlogP: ┄

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Molecular Species: ┄

HBA: ┄

HBD: ┄

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HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

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CX Basic pKa: ┄

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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]

Source

Source(1):

• Scientific Literature