ID: ALA1794870

Max Phase: Preclinical

Molecular Formula: C46H48N4O6S2

Molecular Weight: 817.05

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1c(SC[C@H]2C[C@@](C)(O)CC(=O)O2)nc(-c2ccccc2)c1-c1ccccc1.Cn1c(SC[C@H]2C[C@](C)(O)CC(=O)O2)nc(-c2ccccc2)c1-c1ccccc1

Standard InChI:  InChI=1S/2C23H24N2O3S/c2*1-23(27)13-18(28-19(26)14-23)15-29-22-24-20(16-9-5-3-6-10-16)21(25(22)2)17-11-7-4-8-12-17/h2*3-12,18,27H,13-15H2,1-2H3/t18-,23+;18-,23-/m11/s1

Standard InChI Key:  VJYDSRQLPBFAOW-OFAWYZEISA-N

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

Properties

Molecular Weight: 817.05

Molecular Weight (Monoisotopic): 816.3015

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