methyl 2-(2-(2-(4-cyclohexylbutyl)-1H-benzo[d]imidazol-1-yl)ethoxy)-5-((2,4-dioxothiazolidin-5-yl)methyl)benzoate

ID: ALA2260187

PubChem CID: 9850847

Max Phase: Preclinical

Molecular Formula: C31H37N3O5S

Molecular Weight: 563.72

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)c1cc(CC2SC(=O)NC2=O)ccc1OCCn1c(CCCCC2CCCCC2)nc2ccccc21

Standard InChI:  InChI=1S/C31H37N3O5S/c1-38-30(36)23-19-22(20-27-29(35)33-31(37)40-27)15-16-26(23)39-18-17-34-25-13-7-6-12-24(25)32-28(34)14-8-5-11-21-9-3-2-4-10-21/h6-7,12-13,15-16,19,21,27H,2-5,8-11,14,17-18,20H2,1H3,(H,33,35,37)

Standard InChI Key:  UWFGMVFEGMUFHY-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2260187

   methyl 2-(2-(2-(4-cyclohexylbutyl)-1H-benzo[d]imidazol-1-yl)ethoxy)-5-((2,4-dioxothiazolidin-5-yl)methyl)benzoate

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: 563.72

Molecular Weight (Monoisotopic): 563.2454

AlogP: 6.09

#Rotatable Bonds: 12

Polar Surface Area: 99.52

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.67

CX Basic pKa: 5.68

CX LogP: 6.59

CX LogD: 6.03

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.21

Np Likeness Score: -0.76

References

1. Chittiboyina AG, Mizuno CS, Desai PV, Patny A, Kurtz TW, Pershadsingh HA, Speth RC, Karamyan V, Avery MA.  (2009)  Design, synthesis, and docking studies of novel telmisartanglitazone hybrid analogs for the treatment of metabolic syndrome,  18  (7): [10.1007/s00044-008-9152-x]

Source

Source(1):

• Scientific Literature