ID: ALA448433

Max Phase: Preclinical

Molecular Formula: C22H28O3

Molecular Weight: 340.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(/C=C/C(=O)/C=C/C2=C(C)CCCC2(C)C)cc1OC

Standard InChI:  InChI=1S/C22H28O3/c1-16-7-6-14-22(2,3)19(16)12-11-18(23)10-8-17-9-13-20(24-4)21(15-17)25-5/h8-13,15H,6-7,14H2,1-5H3/b10-8+,12-11+

Standard InChI Key:  HWDYWJZUBCLCOT-REVVXPLQSA-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: 340.46

Molecular Weight (Monoisotopic): 340.2038

AlogP: 5.37

#Rotatable Bonds: 6

Polar Surface Area: 35.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.32

CX LogD: 5.32

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.65

Np Likeness Score: 1.11

References

1. Zhou J, Geng G, Batist G, Wu JH..  (2009)  Syntheses and potential anti-prostate cancer activities of ionone-based chalcones.,  19  (4): [PMID:19138519] [10.1016/j.bmcl.2008.12.089]

2. 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]

3. 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