2-(biphenyl-4-yl)-5-(dimethylamino)-6-methoxy-2-methyldihydro-2H-pyran-3(4H)-one

ID: ALA3273927

Chembl Id: CHEMBL3273927

PubChem CID: 5271559

Max Phase: Preclinical

Molecular Formula: C21H25NO3

Molecular Weight: 339.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC1OC(C)(c2ccc(-c3ccccc3)cc2)C(=O)CC1N(C)C

Standard InChI:  InChI=1S/C21H25NO3/c1-21(19(23)14-18(22(2)3)20(24-4)25-21)17-12-10-16(11-13-17)15-8-6-5-7-9-15/h5-13,18,20H,14H2,1-4H3

Standard InChI Key:  TVLDULIZFGKICI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3273927

   5-(Dimethylamino)-6-methoxy-2-methyl-2-(4-phenylphenyl)tetrahydropyran-3-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: 339.44

Molecular Weight (Monoisotopic): 339.1834

AlogP: 3.46

#Rotatable Bonds: 4

Polar Surface Area: 38.77

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.21

CX LogP: 4.24

CX LogD: 4.03

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.86

Np Likeness Score: 0.58

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