3,5-di(benzylidene)-1-(3-(4-nitrophenyl)acryloyl)piperidin-4-one

ID: ALA5277963

Chembl Id: CHEMBL5277963

Max Phase: Preclinical

Molecular Formula: C28H22N2O4

Molecular Weight: 450.49

Names and Identifiers

Canonical SMILES:  O=C1/C(=C/c2ccccc2)CN(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)C/C1=C\c1ccccc1

Standard InChI:  InChI=1S/C28H22N2O4/c31-27(16-13-21-11-14-26(15-12-21)30(33)34)29-19-24(17-22-7-3-1-4-8-22)28(32)25(20-29)18-23-9-5-2-6-10-23/h1-18H,19-20H2/b16-13+,24-17+,25-18+

Standard InChI Key:  YSBQKCQRMCVOIC-LMHBQWJQSA-N

Alternative Forms

1. Parent:

   

   ALA5277963

   ---

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: 450.49

Molecular Weight (Monoisotopic): 450.1580

AlogP: 5.19

#Rotatable Bonds: 5

Polar Surface Area: 80.52

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.81

CX LogD: 5.81

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.30

Np Likeness Score: -0.46

References

1. Moreira J, Saraiva L, Pinto MM, Cidade H..  (2020)  Diarylpentanoids with antitumor activity: A critical review of structure-activity relationship studies.,  192  [PMID:32172081] [10.1016/j.ejmech.2020.112177]

Source

Source(1):

• Scientific Literature