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

ID: ALA4798460

Chembl Id: CHEMBL4798460

PubChem CID: 162675657

Max Phase: Preclinical

Molecular Formula: C18H19ClO3

Molecular Weight: 318.80

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)c1ccc(Oc2ccc(O)c(C(C)(C)C)c2)c(Cl)c1

Standard InChI:  InChI=1S/C18H19ClO3/c1-11(20)12-5-8-17(15(19)9-12)22-13-6-7-16(21)14(10-13)18(2,3)4/h5-10,21H,1-4H3

Standard InChI Key:  WZJWUJYTVZDYAZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4798460

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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: 318.80

Molecular Weight (Monoisotopic): 318.1023

AlogP: 5.34

#Rotatable Bonds: 3

Polar Surface Area: 46.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.31

CX Basic pKa:

CX LogP: 4.88

CX LogD: 4.88

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.78

Np Likeness Score: -0.38

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