ID: ALA2152347

Max Phase: Preclinical

Molecular Formula: C19H23NO

Molecular Weight: 281.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=C(/C=C/C(=O)/C=C/c2cccnc2)C(C)(C)CCC1

Standard InChI:  InChI=1S/C19H23NO/c1-15-6-4-12-19(2,3)18(15)11-10-17(21)9-8-16-7-5-13-20-14-16/h5,7-11,13-14H,4,6,12H2,1-3H3/b9-8+,11-10+

Standard InChI Key:  FAWPSOOXJFGZRN-BNFZFUHLSA-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: 281.40

Molecular Weight (Monoisotopic): 281.1780

AlogP: 4.75

#Rotatable Bonds: 4

Polar Surface Area: 29.96

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.85

CX LogP: 4.42

CX LogD: 4.42

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.75

Np Likeness Score: 0.90

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