(1E,4E)-1,5-Bis-(4-hydroxy-3-methoxy-phenyl)-penta-1,4-dien-3-one

ID: ALA128729

Chembl Id: CHEMBL128729

Cas Number: 131359-25-6

PubChem CID: 6474893

Max Phase: Preclinical

Molecular Formula: C19H18O5

Molecular Weight: 326.35

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Go-Y022 | Go-Y022|(1E,4E)-1,5-bis(4-hydroxy-3-methoxyphenyl)penta-1,4-dien-3-one|CHEMBL128729|1,5-Bis(4-hydroxy-3-methoxyphenyl)penta-1,4-dien-3-one|1,5-Bis(4-hydroxy-3-methoxyphenyl)-1,4-pentadien-3-one|SCHEMBL1493282|DTXSID001176618|BDBM50067028|131359-25-6|1,5-Bis-(4-hydroxy-3-methoxy-phenyl)-penta-1,4-dien-3-one|1,5-bis-(4-hydroxy-3-methoxyphenyl)-penta-1,4-dien-3-one|(1E,4E)-1,5-bis(4-hydroxy-3-methoxy-phenyl)penta-1,4-dien-3-one|(1E,4E)-1,5-Bis(4-hydroxy-3-methoxyphenyl)-1,4-pentadien-3-onShow More⌵

Canonical SMILES:  COc1cc(/C=C/C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O

Standard InChI:  InChI=1S/C19H18O5/c1-23-18-11-13(5-9-16(18)21)3-7-15(20)8-4-14-6-10-17(22)19(12-14)24-2/h3-12,21-22H,1-2H3/b7-3+,8-4+

Standard InChI Key:  ISIMGBQRFXXNON-FCXRPNKRSA-N

Alternative Forms

1. Parent:

   

   ALA128729

   (1E,4E)-1,5-bis(4-hydroxy-3-methoxyphenyl)penta-1,4-dien-3-one

2. Alternative Forms:

   

   ALA128729

   sodium;4-[(1E,4E)-5-(4-hydroxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenolate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 326.35

Molecular Weight (Monoisotopic): 326.1154

AlogP: 3.41

#Rotatable Bonds: 6

Polar Surface Area: 75.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.20

CX Basic pKa: ┄

CX LogP: 3.90

CX LogD: 3.90

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.80

Np Likeness Score: 0.55

References

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Source

Source(1):

• Scientific Literature