ID: ALA5280709

Max Phase: Preclinical

Molecular Formula: C38H53NO8

Molecular Weight: 651.84

Representations

Canonical SMILES:  CO[C@@]12Nc3cccc(CC4OC4(C)C)c3[C@]1(O)C[C@@H]1CC[C@@]3(O)[C@@]45O[C@@H]4[C@@H]4O[C@H](C=C(C)C)OC(C)(C)[C@H]4O[C@H]5CC[C@]3(C)[C@]12C

Standard InChI:  InChI=1S/C38H53NO8/c1-20(2)17-26-44-28-29(32(5,6)46-26)43-24-14-15-33(7)34(8)22(13-16-36(33,41)37(24)30(28)47-37)19-35(40)27-21(18-25-31(3,4)45-25)11-10-12-23(27)39-38(34,35)42-9/h10-12,17,22,24-26,28-30,39-41H,13-16,18-19H2,1-9H3/t22-,24-,25?,26-,28+,29-,30+,33+,34-,35+,36-,37-,38+/m0/s1

Standard InChI Key:  WSSPQHFLVBEQBI-FXWBJDMXSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 651.84

Molecular Weight (Monoisotopic): 651.3771

AlogP: 5.10

#Rotatable Bonds: 4

Polar Surface Area: 114.47

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.95

CX Basic pKa:

CX LogP: 5.21

CX LogD: 5.21

Aromatic Rings: 1

Heavy Atoms: 47

QED Weighted: 0.30

Np Likeness Score: 1.73

References

1. Bhattacharjee P, Rutland N, Iyer MR..  (2022)  Targeting Sterol O-Acyltransferase/Acyl-CoA:Cholesterol Acyltransferase (ACAT): A Perspective on Small-Molecule Inhibitors and Their Therapeutic Potential.,  65  (24.0): [PMID:36473091] [10.1021/acs.jmedchem.2c01265]

Source

Source(1):

• Scientific Literature