6-(biphenyl-4-yl)-6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl dimethylcarbamate

ID: ALA3273926

Chembl Id: CHEMBL3273926

PubChem CID: 5271558

Max Phase: Preclinical

Molecular Formula: C21H21NO4

Molecular Weight: 351.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)C(=O)OC1C=CC(=O)C(C)(c2ccc(-c3ccccc3)cc2)O1

Standard InChI:  InChI=1S/C21H21NO4/c1-21(18(23)13-14-19(26-21)25-20(24)22(2)3)17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-14,19H,1-3H3

Standard InChI Key:  TYYVMWTWMVOKBB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3273926

   [6-methyl-5-oxo-6-(4-phenylphenyl)-2H-pyran-2-yl] N,N-dimethylcarbamate

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: 351.40

Molecular Weight (Monoisotopic): 351.1471

AlogP: 3.75

#Rotatable Bonds: 3

Polar Surface Area: 55.84

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.52

CX LogD: 4.52

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.85

Np Likeness Score: 0.55

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]

Source

Source(1):

• Scientific Literature