ID: ALA3273931

Max Phase: Preclinical

Molecular Formula: C21H27NO3

Molecular Weight: 341.45

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C21H27NO3/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/h5-13,18-20,23H,14H2,1-4H3

Standard InChI Key:  CCZCVKJXNJHBNZ-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: 341.45

Molecular Weight (Monoisotopic): 341.1991

AlogP: 3.25

#Rotatable Bonds: 4

Polar Surface Area: 41.93

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.83

CX Basic pKa: 7.82

CX LogP: 3.45

CX LogD: 2.89

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.93

Np Likeness Score: 0.77

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