ID: ALA2152339

Max Phase: Preclinical

Molecular Formula: C20H23NO3

Molecular Weight: 325.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=C(/C=C/C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)C(C)(C)CCC1

Standard InChI:  InChI=1S/C20H23NO3/c1-15-5-4-14-20(2,3)19(15)13-12-18(22)11-8-16-6-9-17(10-7-16)21(23)24/h6-13H,4-5,14H2,1-3H3/b11-8+,13-12+

Standard InChI Key:  QGFRIULQKSXBLE-OWKCIBLPSA-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: 325.41

Molecular Weight (Monoisotopic): 325.1678

AlogP: 5.26

#Rotatable Bonds: 5

Polar Surface Area: 60.21

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.58

CX LogD: 5.58

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.42

Np Likeness Score: 0.67

References

1. Sharma V, Singh G, Kaur H, Saxena AK, Ishar MP..  (2012)  Synthesis of β-ionone derived chalcones as potent antimicrobial agents.,  22  (20): [PMID:22999415] [10.1016/j.bmcl.2012.08.084]

2. Sharma V, Chaudhary A, Arora S, Saxena AK, Ishar MP..  (2013)  β-Ionone derived chalcones as potent antiproliferative agents.,  69  [PMID:24056146] [10.1016/j.ejmech.2013.08.017]

Source

Source(1):

• Scientific Literature