ID: ALA5178192

Max Phase: Preclinical

Molecular Formula: C17H14O3

Molecular Weight: 266.30

Representations

Canonical SMILES:  O=C1/C(=C/c2ccc(O)cc2)CCc2c(O)cccc21

Standard InChI:  InChI=1S/C17H14O3/c18-13-7-4-11(5-8-13)10-12-6-9-14-15(17(12)20)2-1-3-16(14)19/h1-5,7-8,10,18-19H,6,9H2/b12-10+

Standard InChI Key:  WLIIYWYPTKLMOZ-ZRDIBKRKSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 266.30

Molecular Weight (Monoisotopic): 266.0943

AlogP: 3.31

#Rotatable Bonds: 1

Polar Surface Area: 57.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.81

CX Basic pKa:

CX LogP: 3.73

CX LogD: 3.71

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.78

Np Likeness Score: 0.46

References

1. Kunwar S, Min Lee S, Man Kadayat T, Shrestha A, Park PH, Lee ES..  (2022)  Potent inhibitory activity of hydroxylated 2-benzylidene-3,4-dihydronaphthalen-1(2H)-ones on LPS-stimulated reactive oxygen species production in RAW 264.7 macrophages.,  73  [PMID:35932905] [10.1016/j.bmcl.2022.128921]

2. Sheng K, Song Y, Lei F, Zhao W, Fan L, Wu L, Liu Y, Wu S, Zhang Y..  (2022)  Research progress in pharmacological activities and structure-activity relationships of tetralone scaffolds as pharmacophore and fluorescent skeleton.,  227  [PMID:34743062] [10.1016/j.ejmech.2021.113964]

Source

Source(1):

• Scientific Literature