(E)-3-(3,4-dihydroxyphenyl)-1-[4-[2-(3,4-dimethoxyphenyl)ethoxy]-3-methoxy-phenyl]prop-2-en-1-one

ID: ALA5169900

Chembl Id: CHEMBL5169900

PubChem CID: 168269380

Max Phase: Preclinical

Molecular Formula: C26H26O7

Molecular Weight: 450.49

Names and Identifiers

Canonical SMILES:  COc1ccc(CCOc2ccc(C(=O)/C=C/c3ccc(O)c(O)c3)cc2OC)cc1OC

Standard InChI:  InChI=1S/C26H26O7/c1-30-23-10-6-18(15-25(23)31-2)12-13-33-24-11-7-19(16-26(24)32-3)20(27)8-4-17-5-9-21(28)22(29)14-17/h4-11,14-16,28-29H,12-13H2,1-3H3/b8-4+

Standard InChI Key:  QORCTIWVCPEZSB-XBXARRHUSA-N

Alternative Forms

1. Parent:

   

   ALA5169900

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 450.49

Molecular Weight (Monoisotopic): 450.1679

AlogP: 4.64

#Rotatable Bonds: 10

Polar Surface Area: 94.45

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.00

CX Basic pKa: ┄

CX LogP: 4.67

CX LogD: 4.65

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.26

Np Likeness Score: 0.26

References

1. Hu L, Fan M, Shi S, Song X, Wang F, He H, Qi B..  (2022)  Dual target inhibitors based on EGFR: Promising anticancer agents for the treatment of cancers (2017-).,  227  [PMID:34749202] [10.1016/j.ejmech.2021.113963]

Source

Source(1):

• Scientific Literature