6-(4,5-Di-p-tolyl-1H-imidazol-2-ylsulfanylmethyl)-4-hydroxy-4-methyl-tetrahydro-pyran-2-one; compound with 6-(4,5-di-p-tolyl-1H-imidazol-2-ylsulfanylmethyl)-4-hydroxy-4-methyl-tetrahydro-pyran-2-one

ID: ALA1794872

Max Phase: Preclinical

Molecular Formula: C48H52N4O6S2

Molecular Weight: 845.10

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1ccc(-c2nc(SC[C@H]3C[C@@](C)(O)CC(=O)O3)[nH]c2-c2ccc(C)cc2)cc1.Cc1ccc(-c2nc(SC[C@H]3C[C@](C)(O)CC(=O)O3)[nH]c2-c2ccc(C)cc2)cc1

Standard InChI: InChI=1S/2C24H26N2O3S/c2*1-15-4-8-17(9-5-15)21-22(18-10-6-16(2)7-11-18)26-23(25-21)30-14-19-12-24(3,28)13-20(27)29-19/h2*4-11,19,28H,12-14H2,1-3H3,(H,25,26)/t19-,24+;19-,24-/m11/s1

Standard InChI Key: JSSXBAHETYVMBZ-PDTKLIAYSA-N

Molfile:

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M  END

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

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: 845.10	Molecular Weight (Monoisotopic): 844.3328	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]

6-(4,5-Di-p-tolyl-1H-imidazol-2-ylsulfanylmethyl)-4-hydroxy-4-methyl-tetrahydro-pyran-2-one; compound with 6-(4,5-di-p-tolyl-1H-imidazol-2-ylsulfanylmethyl)-4-hydroxy-4-methyl-tetrahydro-pyran-2-one

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source