ID: ALA2152340

Max Phase: Preclinical

Molecular Formula: C20H23ClO

Molecular Weight: 314.86

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=C(/C=C/C(=O)/C=C/c2ccccc2Cl)C(C)(C)CCC1

Standard InChI:  InChI=1S/C20H23ClO/c1-15-7-6-14-20(2,3)18(15)13-12-17(22)11-10-16-8-4-5-9-19(16)21/h4-5,8-13H,6-7,14H2,1-3H3/b11-10+,13-12+

Standard InChI Key:  CHYWHLZYMPOUNA-AQASXUMVSA-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: 314.86

Molecular Weight (Monoisotopic): 314.1437

AlogP: 6.01

#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: 6.24

CX LogD: 6.24

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.62

Np Likeness Score: 0.67

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