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

ID: ALA2158492

PubChem CID: 56945855

Max Phase: Preclinical

Molecular Formula: C48H38Cl2N4O14S2

Molecular Weight: 1029.89

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C48H38Cl2N4O14S2/c1-65-33-21-27(11-17-31(33)67-43(59)35-5-3-19-69-35)39-47(45(61)62,53-41(57)25-7-13-29(14-8-25)51-37(55)23-49)40(28-12-18-32(34(22-28)66-2)68-44(60)36-6-4-20-70-36)48(39,46(63)64)54-42(58)26-9-15-30(16-10-26)52-38(56)24-50/h3-22,39-40H,23-24H2,1-2H3,(H,51,55)(H,52,56)(H,53,57)(H,54,58)(H,61,62)(H,63,64)/t39-,40+,47+,48-

Standard InChI Key:  MJYLJKCTMDNBAP-ZWYVMCSLSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2158492

   1,3-Bis[[4-[(2-chloroacetyl)amino]benzoyl]amino]-2,4-bis[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]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: 1029.89

Molecular Weight (Monoisotopic): 1028.1203

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: ┄

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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