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

ID: ALA3273925

Chembl Id: CHEMBL3273925

PubChem CID: 5271557

Max Phase: Preclinical

Molecular Formula: C20H19NO4

Molecular Weight: 337.38

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C20H19NO4/c1-20(17(22)12-13-18(25-20)24-19(23)21-2)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-13,18H,1-2H3,(H,21,23)

Standard InChI Key:  WAFJSVJRYUCSTB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3273925

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

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: 337.38

Molecular Weight (Monoisotopic): 337.1314

AlogP: 3.41

#Rotatable Bonds: 3

Polar Surface Area: 64.63

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.30

CX LogD: 4.30

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.93

Np Likeness Score: 0.82

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