1-(2-(2,6-dihydroxy-3-(3-methylbut-2-enyl)benzoyl)-3-hydroxy-5-methylphenyl)-2-methylpropan-1-one

ID: ALA5284134

Chembl Id: CHEMBL5284134

Max Phase: Preclinical

Molecular Formula: C23H26O5

Molecular Weight: 382.46

Names and Identifiers

Canonical SMILES:  CC(C)=CCc1ccc(O)c(C(=O)c2c(O)cc(C)cc2C(=O)C(C)C)c1O

Standard InChI:  InChI=1S/C23H26O5/c1-12(2)6-7-15-8-9-17(24)20(22(15)27)23(28)19-16(21(26)13(3)4)10-14(5)11-18(19)25/h6,8-11,13,24-25,27H,7H2,1-5H3

Standard InChI Key:  YYPXPFQWFRXFCA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5284134

   ---

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: 382.46

Molecular Weight (Monoisotopic): 382.1780

AlogP: 4.69

#Rotatable Bonds: 6

Polar Surface Area: 94.83

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.47

CX Basic pKa: ┄

CX LogP: 7.52

CX LogD: 6.08

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.50

Np Likeness Score: 1.24

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