(3R,6S,9S,13S)-3-sec-butyl-13-((S)-decan-2-yl)-6-methyl-9-(naphthalen-2-ylmethyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetraone

ID: ALA5270860

Chembl Id: CHEMBL5270860

Max Phase: Preclinical

Molecular Formula: C35H51N3O5

Molecular Weight: 593.81

Names and Identifiers

Canonical SMILES:  CCCCCCCC[C@H](C)[C@@H]1CC(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](C)C(=O)N[C@H]([C@@H](C)CC)C(=O)O1

Standard InChI:  InChI=1S/C35H51N3O5/c1-6-8-9-10-11-12-15-24(4)30-22-31(39)37-29(21-26-18-19-27-16-13-14-17-28(27)20-26)34(41)36-25(5)33(40)38-32(23(3)7-2)35(42)43-30/h13-14,16-20,23-25,29-30,32H,6-12,15,21-22H2,1-5H3,(H,36,41)(H,37,39)(H,38,40)/t23-,24-,25-,29-,30-,32+/m0/s1

Standard InChI Key:  HWKPHFTZYQSCIB-LZMNFUABSA-N

Alternative Forms

1. Parent:

   

   ALA5270860

   ---

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

Calculated Properties

Molecular Weight: 593.81

Molecular Weight (Monoisotopic): 593.3829

AlogP: 5.60

#Rotatable Bonds: 12

Polar Surface Area: 113.60

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.93

CX Basic pKa: ┄

CX LogP: 6.65

CX LogD: 6.65

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.22

Np Likeness Score: 1.54

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