6-[4,5-Bis-(4-isopropyl-phenyl)-1H-imidazol-2-ylsulfanylmethyl]-4-hydroxy-4-methyl-tetrahydro-pyran-2-one; compound with 6-[4,5-bis-(4-isopropyl-phenyl)-1H-imidazol-2-ylsulfanylmethyl]-4-hydroxy-4-methyl-tetrahydro-pyran-2-one

ID: ALA1794875

Max Phase: Preclinical

Molecular Formula: C56H68N4O6S2

Molecular Weight: 957.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)c1ccc(-c2nc(SC[C@H]3C[C@@](C)(O)CC(=O)O3)[nH]c2-c2ccc(C(C)C)cc2)cc1.CC(C)c1ccc(-c2nc(SC[C@H]3C[C@](C)(O)CC(=O)O3)[nH]c2-c2ccc(C(C)C)cc2)cc1

Standard InChI:  InChI=1S/2C28H34N2O3S/c2*1-17(2)19-6-10-21(11-7-19)25-26(22-12-8-20(9-13-22)18(3)4)30-27(29-25)34-16-23-14-28(5,32)15-24(31)33-23/h2*6-13,17-18,23,32H,14-16H2,1-5H3,(H,29,30)/t23-,28+;23-,28-/m11/s1

Standard InChI Key:  ANEZQZCUZWAGNW-AILPMTMLSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1794875

   ---

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: 957.32

Molecular Weight (Monoisotopic): 956.4580

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: ┄

Heavy Atoms: ┄

QED Weighted: ┄

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