ID: ALA2152345

Max Phase: Preclinical

Molecular Formula: C23H30O4

Molecular Weight: 370.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(/C=C/C(=O)/C=C/C2=C(C)CCCC2(C)C)cc(OC)c1OC

Standard InChI:  InChI=1S/C23H30O4/c1-16-8-7-13-23(2,3)19(16)12-11-18(24)10-9-17-14-20(25-4)22(27-6)21(15-17)26-5/h9-12,14-15H,7-8,13H2,1-6H3/b10-9+,12-11+

Standard InChI Key:  SQHIAVKMOHQTIJ-HULFFUFUSA-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: 370.49

Molecular Weight (Monoisotopic): 370.2144

AlogP: 5.38

#Rotatable Bonds: 7

Polar Surface Area: 44.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.16

CX LogD: 5.16

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.60

Np Likeness Score: 1.15

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