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

ID: ALA4754919

Chembl Id: CHEMBL4754919

PubChem CID: 162654728

Max Phase: Preclinical

Molecular Formula: C20H18O4

Molecular Weight: 322.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C#CCOc1ccc(/C=C/C(=O)c2cccc(OC)c2)cc1OC

Standard InChI:  InChI=1S/C20H18O4/c1-4-12-24-19-11-9-15(13-20(19)23-3)8-10-18(21)16-6-5-7-17(14-16)22-2/h1,5-11,13-14H,12H2,2-3H3/b10-8+

Standard InChI Key:  KVRBFOWNODELCR-CSKARUKUSA-N

Alternative Forms

1. Parent:

   

   ALA4754919

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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: 322.36

Molecular Weight (Monoisotopic): 322.1205

AlogP: 3.61

#Rotatable Bonds: 7

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: 3.65

CX LogD: 3.65

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.44

Np Likeness Score: -0.61

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