ID: ALA2152344

Max Phase: Preclinical

Molecular Formula: C21H26O

Molecular Weight: 294.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=C(/C=C/C(=O)/C=C/c2ccccc2C)C(C)(C)CCC1

Standard InChI:  InChI=1S/C21H26O/c1-16-8-5-6-10-18(16)11-12-19(22)13-14-20-17(2)9-7-15-21(20,3)4/h5-6,8,10-14H,7,9,15H2,1-4H3/b12-11+,14-13+

Standard InChI Key:  UMYLJIVZJCSLMO-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: 294.44

Molecular Weight (Monoisotopic): 294.1984

AlogP: 5.66

#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: 6.15

CX LogD: 6.15

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.65

Np Likeness Score: 0.93

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