2-(2-bromo-3,4,5-trimethoxybenzylidene)-4-ethyl-3,4-dihydronaphthalen-1(2H)-one

ID: ALA5181051

Chembl Id: CHEMBL5181051

PubChem CID: 168275971

Max Phase: Preclinical

Molecular Formula: C22H23BrO4

Molecular Weight: 431.33

Names and Identifiers

Canonical SMILES:  CCC1C/C(=C\c2cc(OC)c(OC)c(OC)c2Br)C(=O)c2ccccc21

Standard InChI:  InChI=1S/C22H23BrO4/c1-5-13-10-15(20(24)17-9-7-6-8-16(13)17)11-14-12-18(25-2)21(26-3)22(27-4)19(14)23/h6-9,11-13H,5,10H2,1-4H3/b15-11+

Standard InChI Key:  CEQFRYMDADEDKF-RVDMUPIBSA-N

Alternative Forms

1. Parent:

   

   ALA5181051

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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: 431.33

Molecular Weight (Monoisotopic): 430.0780

AlogP: 5.64

#Rotatable Bonds: 5

Polar Surface Area: 44.76

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.36

CX LogD: 5.36

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.58

Np Likeness Score: 0.31

References

1. 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