(2E,4E)-5-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxy-4-methoxyphenyl)-1-(4-(pyrimidin-2-yl)piperazin-1-yl)penta-2,4-dien-1-one

ID: ALA5203531

PubChem CID: 168293180

Max Phase: Preclinical

Molecular Formula: C27H28N4O5

Molecular Weight: 488.54

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C/C=C(/C(=O)N2CCN(c3ncccn3)CC2)c2ccc(O)c(OC)c2)ccc1O

Standard InChI:  InChI=1S/C27H28N4O5/c1-35-24-17-19(7-9-22(24)32)5-3-6-21(20-8-10-23(33)25(18-20)36-2)26(34)30-13-15-31(16-14-30)27-28-11-4-12-29-27/h3-12,17-18,32-33H,13-16H2,1-2H3/b5-3+,21-6+

Standard InChI Key:  QCBXNQKLXGCWFK-QGICWCDBSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5203531

   ---

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: 488.54

Molecular Weight (Monoisotopic): 488.2060

AlogP: 3.35

#Rotatable Bonds: 7

Polar Surface Area: 108.25

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.41

CX Basic pKa: 3.20

CX LogP: 3.54

CX LogD: 3.54

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.39

Np Likeness Score: -0.44

References

1. Fang Y, Tan Q, Zhou H, Gu Q, Xu J..  (2022)  Discovery of novel diphenylbutene derivative ferroptosis inhibitors as neuroprotective agents.,  231  [PMID:35123296] [10.1016/j.ejmech.2022.114151]

Source

Source(1):

• Scientific Literature