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

ID: ALA5207366

PubChem CID: 168294325

Max Phase: Preclinical

Molecular Formula: C26H26N4O2

Molecular Weight: 426.52

Names and Identifiers

Canonical SMILES:  COc1cccc(/C=C/C=C(/C(=O)N2CCN(c3ncccn3)CC2)c2ccccc2)c1

Standard InChI:  InChI=1S/C26H26N4O2/c1-32-23-12-5-8-21(20-23)9-6-13-24(22-10-3-2-4-11-22)25(31)29-16-18-30(19-17-29)26-27-14-7-15-28-26/h2-15,20H,16-19H2,1H3/b9-6+,24-13+

Standard InChI Key:  YKVDEVISMRSZLH-VNXHVWHNSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5207366

   ---

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: 426.52

Molecular Weight (Monoisotopic): 426.2056

AlogP: 3.93

#Rotatable Bonds: 6

Polar Surface Area: 58.56

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.20

CX LogP: 4.31

CX LogD: 4.31

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.44

Np Likeness Score: -0.92

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