ID: ALA3274131

Max Phase: Preclinical

Molecular Formula: C19H28O3

Molecular Weight: 304.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC(=O)C(CCCCCCc1ccc(O)cc1)C(=O)CC

Standard InChI:  InChI=1S/C19H28O3/c1-3-18(21)17(19(22)4-2)10-8-6-5-7-9-15-11-13-16(20)14-12-15/h11-14,17,20H,3-10H2,1-2H3

Standard InChI Key:  CMJZKJQOZBQJCT-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: 304.43

Molecular Weight (Monoisotopic): 304.2038

AlogP: 4.46

#Rotatable Bonds: 11

Polar Surface Area: 54.37

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.77

CX Basic pKa:

CX LogP: 5.77

CX LogD: 5.77

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.48

Np Likeness Score: 0.64

References

1. Diana GD, Salvador UJ, Zalay ES, Johnson RE, Collins JC, Johnson D, Hinshaw WB, Lorenz RR, Thielking WH, Pancic F..  (1977)  Antiviral activity of some beta-diketones. 1. Aryl alkyl diketones. In vitro activity against both RNA and DNA viruses.,  20  (6): [PMID:195054] [10.1021/jm00216a003]

Source

Source(1):

• Scientific Literature