(E)-3-(3-methoxy-4-(prop-2-ynyloxy)phenyl)-1-o-tolylprop-2-en-1-one

ID: ALA4758691

Chembl Id: CHEMBL4758691

PubChem CID: 162658458

Max Phase: Preclinical

Molecular Formula: C20H18O3

Molecular Weight: 306.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C#CCOc1ccc(/C=C/C(=O)c2ccccc2C)cc1OC

Standard InChI:  InChI=1S/C20H18O3/c1-4-13-23-19-12-10-16(14-20(19)22-3)9-11-18(21)17-8-6-5-7-15(17)2/h1,5-12,14H,13H2,2-3H3/b11-9+

Standard InChI Key:  XFLIJBVWDOJQLX-PKNBQFBNSA-N

Alternative Forms

1. Parent:

   

   ALA4758691

   ---

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: 306.36

Molecular Weight (Monoisotopic): 306.1256

AlogP: 3.91

#Rotatable Bonds: 6

Polar Surface Area: 35.53

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.32

CX LogD: 4.32

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.46

Np Likeness Score: -0.59

References

1. Ngameni B,Cedric K,Mbaveng AT,Erdoğan M,Simo I,Kuete V,Daştan A.  (2021)  Design, synthesis, characterization, and anticancer activity of a novel series of O-substituted chalcone derivatives.,  35  [PMID:33508467] [10.1016/j.bmcl.2021.127827]

Source

Source(1):

• Scientific Literature