4,5'-(1E,1'E)-2,2'-(isoxazole-3,5-diyl)bis(ethene-2,1-diyl)bis(2-methoxyphenol)

ID: ALA5189835

PubChem CID: 168282916

Max Phase: Preclinical

Molecular Formula: C21H19NO5

Molecular Weight: 365.39

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)no2)cc1O

Standard InChI:  InChI=1S/C21H19NO5/c1-25-20-10-6-14(11-19(20)24)4-8-17-13-16(22-27-17)7-3-15-5-9-18(23)21(12-15)26-2/h3-13,23-24H,1-2H3/b7-3+,8-4+

Standard InChI Key:  UYJIRZIXCUZCDZ-FCXRPNKRSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5189835

   ---

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: 365.39

Molecular Weight (Monoisotopic): 365.1263

AlogP: 4.44

#Rotatable Bonds: 6

Polar Surface Area: 84.95

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.08

CX Basic pKa: 0.46

CX LogP: 4.25

CX LogD: 4.24

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.67

Np Likeness Score: 0.30

References

1. Arya GC, Kaur K, Jaitak V..  (2021)  Isoxazole derivatives as anticancer agent: A review on synthetic strategies, mechanism of action and SAR studies.,  221  [PMID:34000484] [10.1016/j.ejmech.2021.113511]

2. Sysak A, Obmińska-Mrukowicz B..  (2017)  Isoxazole ring as a useful scaffold in a search for new therapeutic agents.,  137  [PMID:28605676] [10.1016/j.ejmech.2017.06.002]

Source

Source(1):

• Scientific Literature