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

ID: ALA4750697

Chembl Id: CHEMBL4750697

PubChem CID: 162650939

Max Phase: Preclinical

Molecular Formula: C19H15BrO3

Molecular Weight: 371.23

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H15BrO3/c1-3-11-23-18-10-8-14(12-19(18)22-2)7-9-17(21)15-5-4-6-16(20)13-15/h1,4-10,12-13H,11H2,2H3/b9-7+

Standard InChI Key:  KWVYUPDEBNSUDY-VQHVLOKHSA-N

Alternative Forms

1. Parent:

   

   ALA4750697

   ---

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: 371.23

Molecular Weight (Monoisotopic): 370.0205

AlogP: 4.37

#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: 4.57

CX LogD: 4.57

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.43

Np Likeness Score: -0.70

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