2-benzylidene-5-hydroxy-3,4-dihydronaphthalen-1(2H)-one

ID: ALA5170103

Chembl Id: CHEMBL5170103

PubChem CID: 125478155

Max Phase: Preclinical

Molecular Formula: C17H14O2

Molecular Weight: 250.30

Names and Identifiers

Canonical SMILES:  O=C1/C(=C/c2ccccc2)CCc2c(O)cccc21

Standard InChI:  InChI=1S/C17H14O2/c18-16-8-4-7-15-14(16)10-9-13(17(15)19)11-12-5-2-1-3-6-12/h1-8,11,18H,9-10H2/b13-11+

Standard InChI Key:  SGBVYCVSWPQDFL-ACCUITESSA-N

Alternative Forms

1. Parent:

   

   ALA5170103

   ---

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

Calculated Properties

Molecular Weight: 250.30

Molecular Weight (Monoisotopic): 250.0994

AlogP: 3.60

#Rotatable Bonds: 1

Polar Surface Area: 37.30

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.24

CX Basic pKa: ┄

CX LogP: 4.03

CX LogD: 4.03

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.78

Np Likeness Score: 0.27

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]

3. Guglielmi P, Mathew B, Secci D, Carradori S..  (2020)  Chalcones: Unearthing their therapeutic possibility as monoamine oxidase B inhibitors.,  205  [PMID:32920430] [10.1016/j.ejmech.2020.112650]

Source

Source(1):

• Scientific Literature