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

ID: ALA5279342

Chembl Id: CHEMBL5279342

Max Phase: Preclinical

Molecular Formula: C29H25NO2

Molecular Weight: 419.52

Names and Identifiers

Canonical SMILES:  Cc1ccc(/C=C/C(=O)N2C/C(=C\c3ccccc3)C(=O)/C(=C/c3ccccc3)C2)cc1

Standard InChI:  InChI=1S/C29H25NO2/c1-22-12-14-23(15-13-22)16-17-28(31)30-20-26(18-24-8-4-2-5-9-24)29(32)27(21-30)19-25-10-6-3-7-11-25/h2-19H,20-21H2,1H3/b17-16+,26-18+,27-19+

Standard InChI Key:  LMVDJLVGGWACCE-AMZOLZMWSA-N

Alternative Forms

1. Parent:

   

   ALA5279342

   ---

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: 419.52

Molecular Weight (Monoisotopic): 419.1885

AlogP: 5.59

#Rotatable Bonds: 4

Polar Surface Area: 37.38

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.38

CX LogD: 6.38

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.52

Np Likeness Score: -0.26

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