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

ID: ALA5284850

Chembl Id: CHEMBL5284850

Max Phase: Preclinical

Molecular Formula: C30H27NO4

Molecular Weight: 465.55

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=C/C(=O)N2C/C(=C\c3ccccc3)C(=O)/C(=C/c3ccccc3)C2)cc1OC

Standard InChI:  InChI=1S/C30H27NO4/c1-34-27-15-13-24(19-28(27)35-2)14-16-29(32)31-20-25(17-22-9-5-3-6-10-22)30(33)26(21-31)18-23-11-7-4-8-12-23/h3-19H,20-21H2,1-2H3/b16-14+,25-17+,26-18+

Standard InChI Key:  ZPFCIFIXHMDNOR-JHXUBLHGSA-N

Alternative Forms

1. Parent:

   

   ALA5284850

   ---

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: 465.55

Molecular Weight (Monoisotopic): 465.1940

AlogP: 5.30

#Rotatable Bonds: 6

Polar Surface Area: 55.84

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.55

CX LogD: 5.55

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.46

Np Likeness Score: -0.11

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