2-(biphenyl-4-yl)-6-methoxy-2-methyl-5-(4-methylpiperazin-1-yl)dihydro-2H-pyran-3(4H)-one

ID: ALA3273929

Chembl Id: CHEMBL3273929

PubChem CID: 90678349

Max Phase: Preclinical

Molecular Formula: C24H30N2O3

Molecular Weight: 394.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC1OC(C)(c2ccc(-c3ccccc3)cc2)C(=O)CC1N1CCN(C)CC1

Standard InChI:  InChI=1S/C24H30N2O3/c1-24(20-11-9-19(10-12-20)18-7-5-4-6-8-18)22(27)17-21(23(28-3)29-24)26-15-13-25(2)14-16-26/h4-12,21,23H,13-17H2,1-3H3

Standard InChI Key:  KZFJNAHBFGDYJK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3273929

   6-Methoxy-2-methyl-5-(4-methylpiperazin-1-yl)-2-(4-phenylphenyl)oxan-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: 394.52

Molecular Weight (Monoisotopic): 394.2256

AlogP: 3.15

#Rotatable Bonds: 4

Polar Surface Area: 42.01

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.77

CX LogP: 4.09

CX LogD: 4.00

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.80

Np Likeness Score: 0.37

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