(+/-)-(2,4-Dimethoxyphenyl)(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methanone

ID: ALA4556946

Chembl Id: CHEMBL4556946

PubChem CID: 155557395

Max Phase: Preclinical

Molecular Formula: C20H22O4

Molecular Weight: 326.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)CCC(C(=O)c1ccc(OC)cc1OC)C2

Standard InChI:  InChI=1S/C20H22O4/c1-22-16-7-6-13-10-15(5-4-14(13)11-16)20(21)18-9-8-17(23-2)12-19(18)24-3/h6-9,11-12,15H,4-5,10H2,1-3H3

Standard InChI Key:  XAYRCUVJDOKEFS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4556946

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 326.39

Molecular Weight (Monoisotopic): 326.1518

AlogP: 3.70

#Rotatable Bonds: 5

Polar Surface Area: 44.76

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.93

CX LogD: 3.93

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.79

Np Likeness Score: -0.15

References

1. Quaglio D, Zhdanovskaya N, Tobajas G, Cuartas V, Balducci S, Christodoulou MS, Fabrizi G, Gargantilla M, Priego EM, Carmona Pestaña Á, Passarella D, Screpanti I, Botta B, Palermo R, Mori M, Ghirga F, Pérez-Pérez MJ..  (2019)  Chalcones and Chalcone-mimetic Derivatives as Notch Inhibitors in a Model of T-cell Acute Lymphoblastic Leukemia.,  10  (4): [PMID:30996810] [10.1021/acsmedchemlett.8b00608]

Source

Source(1):

• Scientific Literature