4-Hydroxy-4-methyl-6-(3,4,5-triphenyl-1H-imidazol-2-ylsulfanylmethyl)-tetrahydro-pyran-2-one; compound with 4-hydroxy-4-methyl-6-(1,4,5-triphenyl-1H-imidazol-2-ylsulfanylmethyl)-tetrahydro-pyran-2-one

ID: ALA1794873

PubChem CID: 56659088

Max Phase: Preclinical

Molecular Formula: C56H52N4O6S2

Molecular Weight: 941.19

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@]1(O)CC(=O)O[C@@H](CSc2nc(-c3ccccc3)c(-c3ccccc3)n2-c2ccccc2)C1.C[C@]1(O)CC(=O)O[C@@H](CSc2nc(-c3ccccc3)c(-c3ccccc3)n2-c2ccccc2)C1

Standard InChI:  InChI=1S/2C28H26N2O3S/c2*1-28(32)17-23(33-24(31)18-28)19-34-27-29-25(20-11-5-2-6-12-20)26(21-13-7-3-8-14-21)30(27)22-15-9-4-10-16-22/h2*2-16,23,32H,17-19H2,1H3/t23-,28+;23-,28-/m11/s1

Standard InChI Key:  QMSIEPWQQFKOOJ-AILPMTMLSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1794873

   (4R,6R)-4-hydroxy-4-methyl-6-[(1,4,5-triphenylimidazol-2-yl)sulfanylmethyl]oxan-2-one;(4S,6R)-4-hydroxy-4-methyl-6-[(1,4,5-triphenylimidazol-2-yl)sulfanylmethyl]oxan-2-one

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: 941.19

Molecular Weight (Monoisotopic): 940.3328

AlogP: ┄

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HBD: ┄

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HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

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Np Likeness Score: ┄

References

1. Harris NV, Smith C, Ashton MJ, Bridge AW, Bush RC, Coffee EC, Dron DI, Harper MF, Lythgoe DJ, Newton CG..  (1992)  Acyl-CoA:cholesterol O-acyl transferase (ACAT) inhibitors. 1. 2-(Alkylthio)-4,5-diphenyl-1H-imidazoles as potent inhibitors of ACAT.,  35  (23): [PMID:1447739] [10.1021/jm00101a016]

Source

Source(1):

• Scientific Literature