2-[1-(4-Chloro-phenyl)-meth-(E)-ylidene]-3,4-dihydro-2H-naphthalen-1-one

ID: ALA29845

Chembl Id: CHEMBL29845

Cas Number: 49545-70-2

PubChem CID: 1553776

Max Phase: Preclinical

Molecular Formula: C17H13ClO

Molecular Weight: 268.74

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1/C(=C/c2ccc(Cl)cc2)CCc2ccccc21

Standard InChI:  InChI=1S/C17H13ClO/c18-15-9-5-12(6-10-15)11-14-8-7-13-3-1-2-4-16(13)17(14)19/h1-6,9-11H,7-8H2/b14-11+

Standard InChI Key:  OWFGMURBYHPNJK-SDNWHVSQSA-N

Alternative Forms

1. Parent:

   

   ALA29845

   (E)-3,4-Dihydro-2-((4-chlorophenyl)methylene)-1(2H)-naphthalenone

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

Calculated Properties

Molecular Weight: 268.74

Molecular Weight (Monoisotopic): 268.0655

AlogP: 4.55

#Rotatable Bonds: 1

Polar Surface Area: 17.07

Molecular Species: NEUTRAL

HBA: 1

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.94

CX LogD: 4.94

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.69

Np Likeness Score: -0.58

References

1. Dimmock JR, Kandepu NM, Nazarali AJ, Kowalchuk TP, Motaganahalli N, Quail JW, Mykytiuk PA, Audette GF, Prasad L, Perjési P, Allen TM, Santos CL, Szydlowski J, De Clercq E, Balzarini J..  (1999)  Conformational and quantitative structure-activity relationship study of cytotoxic 2-arylidenebenzocycloalkanones.,  42  (8): [PMID:10212121] [10.1021/jm9806695]

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