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

ID: ALA1794871

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: Cc1cccc(-c2nc(SC[C@H]3C[C@@](C)(O)CC(=O)O3)[nH]c2-c2cccc(C)c2)c1.Cc1cccc(-c2nc(SC[C@H]3C[C@](C)(O)CC(=O)O3)[nH]c2-c2cccc(C)c2)c1

Standard InChI: InChI=1S/2C24H26N2O3S/c2*1-15-6-4-8-17(10-15)21-22(18-9-5-7-16(2)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: ZRRZNTAJPJJDAP-PDTKLIAYSA-N

Molfile:

     RDKit          2D

 62 68  0  0  0  0  0  0  0  0999 V2000
    8.0308   -1.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0308   -1.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8151   -0.7441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2992   -1.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8151   -2.0803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5863   -2.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3627   -0.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3627   -2.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9978   -2.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7682   -2.8307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5863   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1222   -1.4122    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7488   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3567   -2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4450    0.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4595   -3.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0027   -3.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5337   -2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3684   -0.5989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7769    0.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7963   -3.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6075   -0.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6075   -1.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4094   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9491   -2.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9491   -0.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411   -3.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0217    0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8640    1.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8835   -4.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909   -1.4333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1522   -0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196   -0.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4071   -1.4334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2321   -1.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4871   -0.6488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1718   -4.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3676   -0.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196    0.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8363   -4.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6869   -3.4357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0158   -4.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7170   -2.1008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5309   -4.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8664   -3.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2455   -0.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1052    1.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9923   -4.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3815   -2.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0733   -5.7660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0302   -0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1052    1.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1960    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5341    1.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3657   -5.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5341    1.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5886    0.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196    2.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017    0.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6432   -1.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3907    2.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2020   -2.7683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  1  1  0
  4  3  2  0
  5  2  1  0
  6 10  1  0
  7  1  1  0
  8  2  1  0
  9 11  1  0
 10 14  1  0
 11 13  1  0
 12  4  1  0
 13 14  1  0
 14 18  1  1
 15  7  2  0
 16  8  1  0
 17  6  2  0
 18 12  1  0
 11 19  1  1
 20 15  1  0
 21 16  2  0
 22  7  1  0
 23  8  2  0
 11 24  1  6
 25 23  1  0
 26 22  2  0
 27 25  2  0
 28 26  1  0
 29 20  1  0
 30 21  1  0
  4  5  1  0
 28 20  2  0
 27 21  1  0
  9  6  1  0
 14 31  1  6
 33 32  2  0
 34 32  1  0
 35 34  2  0
 36 33  1  0
 37 41  1  0
 38 32  1  0
 39 33  1  0
 40 42  1  0
 41 45  1  0
 42 44  1  0
 43 35  1  0
 44 45  1  0
 45 49  1  1
 46 38  2  0
 47 39  1  0
 48 37  2  0
 49 43  1  0
 42 50  1  6
 51 46  1  0
 52 47  2  0
 53 38  1  0
 54 39  2  0
 42 55  1  1
 56 54  1  0
 57 53  2  0
 58 56  2  0
 59 57  1  0
 60 51  1  0
 61 52  1  0
 35 36  1  0
 59 51  2  0
 58 52  1  0
 40 37  1  0
 45 62  1  6
M  END

Associated Targets(non-human)

Soat1 Acyl coenzyme A:cholesterol acyltransferase 1 (2344 Activities)

Discover Target: Soat1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rattus norvegicus (775804 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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