ID: ALA1794874

Max Phase: Preclinical

Molecular Formula: C60H76N4O6S2

Molecular Weight: 1013.42

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/2C30H38N2O3S/c2*1-28(2,3)21-12-8-19(9-13-21)25-26(20-10-14-22(15-11-20)29(4,5)6)32-27(31-25)36-18-23-16-30(7,34)17-24(33)35-23/h2*8-15,23,34H,16-18H2,1-7H3,(H,31,32)/t23-,30+;23-,30-/m11/s1

Standard InChI Key:  FFUWKSFIRNELHW-CAIBHTQUSA-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: 1013.42

Molecular Weight (Monoisotopic): 1012.5206

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