2-(biphenyl-4-yl)-6-methoxy-2-methyl-2H-pyran-3(6H)-one

ID: ALA3273924

Chembl Id: CHEMBL3273924

PubChem CID: 5271556

Max Phase: Preclinical

Molecular Formula: C19H18O3

Molecular Weight: 294.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC1C=CC(=O)C(C)(c2ccc(-c3ccccc3)cc2)O1

Standard InChI:  InChI=1S/C19H18O3/c1-19(17(20)12-13-18(21-2)22-19)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-13,18H,1-2H3

Standard InChI Key:  QUASWCNNVKNKNH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3273924

   2-methoxy-6-methyl-6-(4-phenylphenyl)-2H-pyran-5-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 294.35

Molecular Weight (Monoisotopic): 294.1256

AlogP: 3.70

#Rotatable Bonds: 3

Polar Surface Area: 35.53

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.61

CX LogD: 4.61

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.87

Np Likeness Score: 0.98

References

1. Georgiadis MP..  (1976)  Products from furans. 1. Sunthesis and anticoccidial and antimicrobial activity of 5-amino-5,6-dihydro-6-methoxy-2-methyl-2-(4'-biphenylyl)-2H-pyran-3(4H)-ones and related compounds.,  19  (2): [PMID:814239] [10.1021/jm00224a033]

2. Georgiadis MP..  (1976)  Products from furans. 1. Sunthesis and anticoccidial and antimicrobial activity of 5-amino-5,6-dihydro-6-methoxy-2-methyl-2-(4'-biphenylyl)-2H-pyran-3(4H)-ones and related compounds.,  19  (2): [PMID:814239] [10.1021/jm00224a033]

Source

Source(1):

• Scientific Literature