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

ID: ALA4788616

Chembl Id: CHEMBL4788616

PubChem CID: 162669142

Max Phase: Preclinical

Molecular Formula: C24H24O2

Molecular Weight: 344.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C#CCOc1ccc(/C=C/C(=O)c2ccc(C(C)C)cc2)cc1CC=C

Standard InChI:  InChI=1S/C24H24O2/c1-5-7-22-17-19(9-15-24(22)26-16-6-2)8-14-23(25)21-12-10-20(11-13-21)18(3)4/h2,5,8-15,17-18H,1,7,16H2,3-4H3/b14-8+

Standard InChI Key:  SZDSTOYHZATNIY-RIYZIHGNSA-N

Alternative Forms

1. Parent:

   

   ALA4788616

   ---

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: 344.45

Molecular Weight (Monoisotopic): 344.1776

AlogP: 5.45

#Rotatable Bonds: 8

Polar Surface Area: 26.30

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.30

CX LogD: 6.30

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.28

Np Likeness Score: -0.32

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