2-(2-chloro-3,4-dimethoxybenzylidene)-6-nitro-3,4-dihydronaphthalen-1(2H)-one

ID: ALA5205498

Chembl Id: CHEMBL5205498

PubChem CID: 168296469

Max Phase: Preclinical

Molecular Formula: C19H16ClNO5

Molecular Weight: 373.79

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=C2\CCc3cc([N+](=O)[O-])ccc3C2=O)c(Cl)c1OC

Standard InChI:  InChI=1S/C19H16ClNO5/c1-25-16-8-5-12(17(20)19(16)26-2)9-13-4-3-11-10-14(21(23)24)6-7-15(11)18(13)22/h5-10H,3-4H2,1-2H3/b13-9+

Standard InChI Key:  FFVCKFMEGAGPOX-UKTHLTGXSA-N

Alternative Forms

1. Parent:

   

   ALA5205498

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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: 373.79

Molecular Weight (Monoisotopic): 373.0717

AlogP: 4.48

#Rotatable Bonds: 4

Polar Surface Area: 78.67

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.56

CX LogD: 4.56

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.45

Np Likeness Score: -0.58

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