ID: ALA2152337

Max Phase: Preclinical

Molecular Formula: C21H26O2

Molecular Weight: 310.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(/C=C/C(=O)/C=C/C2=C(C)CCCC2(C)C)cc1

Standard InChI:  InChI=1S/C21H26O2/c1-16-6-5-15-21(2,3)20(16)14-11-18(22)10-7-17-8-12-19(23-4)13-9-17/h7-14H,5-6,15H2,1-4H3/b10-7+,14-11+

Standard InChI Key:  PAANQUXCQZETRS-APBFJCRLSA-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: 310.44

Molecular Weight (Monoisotopic): 310.1933

AlogP: 5.36

#Rotatable Bonds: 5

Polar Surface Area: 26.30

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.48

CX LogD: 5.48

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.68

Np Likeness Score: 1.13

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