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

ID: ALA4799617

Chembl Id: CHEMBL4799617

PubChem CID: 162676453

Max Phase: Preclinical

Molecular Formula: C21H20O5

Molecular Weight: 352.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C#CCOc1ccc(/C=C/C(=O)c2ccc(OC)c(OC)c2)cc1OC

Standard InChI:  InChI=1S/C21H20O5/c1-5-12-26-19-10-7-15(13-20(19)24-3)6-9-17(22)16-8-11-18(23-2)21(14-16)25-4/h1,6-11,13-14H,12H2,2-4H3/b9-6+

Standard InChI Key:  QSJSOTLGLXQWOT-RMKNXTFCSA-N

Alternative Forms

1. Parent:

   

   ALA4799617

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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: 352.39

Molecular Weight (Monoisotopic): 352.1311

AlogP: 3.62

#Rotatable Bonds: 8

Polar Surface Area: 53.99

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.49

CX LogD: 3.49

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.41

Np Likeness Score: -0.38

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