ID: ALA3273934

Max Phase: Preclinical

Molecular Formula: C23H29NO4

Molecular Weight: 383.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC1OC(C)(c2ccc(-c3ccccc3)cc2)C(O)CC1N1CCOCC1

Standard InChI:  InChI=1S/C23H29NO4/c1-23(19-10-8-18(9-11-19)17-6-4-3-5-7-17)21(25)16-20(22(26-2)28-23)24-12-14-27-15-13-24/h3-11,20-22,25H,12-16H2,1-2H3

Standard InChI Key:  BKTMHLZVNAXAGT-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: 383.49

Molecular Weight (Monoisotopic): 383.2097

AlogP: 3.02

#Rotatable Bonds: 4

Polar Surface Area: 51.16

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.83

CX Basic pKa: 6.17

CX LogP: 3.23

CX LogD: 3.21

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.88

Np Likeness Score: 0.46

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