ID: ALA1794872

Max Phase: Preclinical

Molecular Formula: C48H52N4O6S2

Molecular Weight: 845.10

Molecule Type: Small molecule

Representations

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

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: 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]

Source

Source(1):

• Scientific Literature