ID: ALA33271

Max Phase: Preclinical

Molecular Formula: C19H18N2O2

Molecular Weight: 306.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1ccc(-c2nc(C3OCCCO3)[nH]c2-c2ccccc2)cc1

Standard InChI:  InChI=1S/C19H18N2O2/c1-3-8-14(9-4-1)16-17(15-10-5-2-6-11-15)21-18(20-16)19-22-12-7-13-23-19/h1-6,8-11,19H,7,12-13H2,(H,20,21)

Standard InChI Key:  CNXLFTVZFHHHPX-UHFFFAOYSA-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: 306.36

Molecular Weight (Monoisotopic): 306.1368

AlogP: 4.18

#Rotatable Bonds: 3

Polar Surface Area: 47.14

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.96

CX Basic pKa: 3.85

CX LogP: 3.65

CX LogD: 3.65

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.79

Np Likeness Score: -0.57

References

1. Astles PC, Ashton MJ, Bridge AW, Harris NV, Hart TW, Parrott DP, Porter B, Riddell D, Smith C, Williams RJ..  (1996)  Acyl-CoA:Cholesterol O-acyltransferase (ACAT) inhibitors. 2. 2-(1,3-Dioxan-2-yl)-4,5-diphenyl-1H-imidazoles as potent inhibitors of ACAT.,  39  (7): [PMID:8691472] [10.1021/jm9505876]

2. Wu YJ, Meanwell NA..  (2021)  Geminal Diheteroatomic Motifs: Some Applications of Acetals, Ketals, and Their Sulfur and Nitrogen Homologues in Medicinal Chemistry and Drug Design.,  64  (14.0): [PMID:34213340] [10.1021/acs.jmedchem.1c00790]

Source

Source(1):

• Scientific Literature