(E)-1-(4-(1H-imidazol-1-yl)phenyl)-3-(3-methoxy-4-(prop-2-ynyloxy)phenyl)prop-2-en-1-one

ID: ALA4790971

Chembl Id: CHEMBL4790971

PubChem CID: 162671050

Max Phase: Preclinical

Molecular Formula: C22H18N2O3

Molecular Weight: 358.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C#CCOc1ccc(/C=C/C(=O)c2ccc(-n3ccnc3)cc2)cc1OC

Standard InChI:  InChI=1S/C22H18N2O3/c1-3-14-27-21-11-5-17(15-22(21)26-2)4-10-20(25)18-6-8-19(9-7-18)24-13-12-23-16-24/h1,4-13,15-16H,14H2,2H3/b10-4+

Standard InChI Key:  VNMNPXUSEUDRAE-ONNFQVAWSA-N

Alternative Forms

1. Parent:

   

   ALA4790971

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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: 358.40

Molecular Weight (Monoisotopic): 358.1317

AlogP: 3.79

#Rotatable Bonds: 7

Polar Surface Area: 53.35

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.05

CX LogP: 3.57

CX LogD: 3.55

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.37

Np Likeness Score: -1.21

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