1-[4-(3-tert-Butyl-4-hydroxyphenoxy)phenyl]ethan-1-one

ID: ALA4760865

Chembl Id: CHEMBL4760865

PubChem CID: 155926635

Max Phase: Preclinical

Molecular Formula: C18H20O3

Molecular Weight: 284.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)c1ccc(Oc2ccc(O)c(C(C)(C)C)c2)cc1

Standard InChI:  InChI=1S/C18H20O3/c1-12(19)13-5-7-14(8-6-13)21-15-9-10-17(20)16(11-15)18(2,3)4/h5-11,20H,1-4H3

Standard InChI Key:  WSVZSZVSZTYTCC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4760865

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 284.36

Molecular Weight (Monoisotopic): 284.1412

AlogP: 4.68

#Rotatable Bonds: 3

Polar Surface Area: 46.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.33

CX Basic pKa:

CX LogP: 4.27

CX LogD: 4.27

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.83

Np Likeness Score: -0.13

References

1. Shinozuka T,Ito S,Kimura T,Izumi M,Wakabayashi K.  (2021)  Discovery of a Novel Class of ERRα Agonists.,  12  (5.0): [PMID:34055231] [10.1021/acsmedchemlett.1c00100]

Source

Source(1):

• Scientific Literature