ID: ALA2152333

Max Phase: Preclinical

Molecular Formula: C20H24O

Molecular Weight: 280.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=C(/C=C/C(=O)/C=C/c2ccccc2)C(C)(C)CCC1

Standard InChI:  InChI=1S/C20H24O/c1-16-8-7-15-20(2,3)19(16)14-13-18(21)12-11-17-9-5-4-6-10-17/h4-6,9-14H,7-8,15H2,1-3H3/b12-11+,14-13+

Standard InChI Key:  ZTUTWCKGMCMAPD-LDHFCIDVSA-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: 280.41

Molecular Weight (Monoisotopic): 280.1827

AlogP: 5.35

#Rotatable Bonds: 4

Polar Surface Area: 17.07

Molecular Species: NEUTRAL

HBA: 1

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.64

CX LogD: 5.64

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.68

Np Likeness Score: 1.24

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