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

ID: ALA5205411

PubChem CID: 168294236

Max Phase: Preclinical

Molecular Formula: C25H24N4O2

Molecular Weight: 412.49

Names and Identifiers

Canonical SMILES:  O=C(/C(=C/C=C/c1ccc(O)cc1)c1ccccc1)N1CCN(c2ncccn2)CC1

Standard InChI:  InChI=1S/C25H24N4O2/c30-22-12-10-20(11-13-22)6-4-9-23(21-7-2-1-3-8-21)24(31)28-16-18-29(19-17-28)25-26-14-5-15-27-25/h1-15,30H,16-19H2/b6-4+,23-9+

Standard InChI Key:  CXVREUJIRPXKCH-NMSNNANNSA-N

Molfile:  

 
     RDKit          2D

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    4.2690   -0.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5570    0.2209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316    1.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316    2.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8556    2.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8556    1.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2690   -2.6685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 28 29  1  0
 29 30  2  0
 25 30  1  0
  5 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5205411

   ---

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: 412.49

Molecular Weight (Monoisotopic): 412.1899

AlogP: 3.63

#Rotatable Bonds: 5

Polar Surface Area: 69.56

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.51

CX Basic pKa: 3.20

CX LogP: 4.16

CX LogD: 4.16

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.51

Np Likeness Score: -0.68

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