ID: ALA3273932

Max Phase: Preclinical

Molecular Formula: C20H25NO3

Molecular Weight: 327.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC1CC(O)C(C)(c2ccc(-c3ccccc3)cc2)OC1OC

Standard InChI:  InChI=1S/C20H25NO3/c1-20(18(22)13-17(21-2)19(23-3)24-20)16-11-9-15(10-12-16)14-7-5-4-6-8-14/h4-12,17-19,21-22H,13H2,1-3H3

Standard InChI Key:  YJPJAMGPVRJHFQ-UHFFFAOYSA-N

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

Properties

Molecular Weight: 327.42

Molecular Weight (Monoisotopic): 327.1834

AlogP: 2.91

#Rotatable Bonds: 4

Polar Surface Area: 50.72

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.83

CX Basic pKa: 8.66

CX LogP: 3.07

CX LogD: 1.79

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.91

Np Likeness Score: 0.96

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