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

ID: ALA5280987

Chembl Id: CHEMBL5280987

Max Phase: Preclinical

Molecular Formula: C29H25NO3

Molecular Weight: 435.52

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=C/C(=O)N2C/C(=C\c3ccccc3)C(=O)/C(=C/c3ccccc3)C2)cc1

Standard InChI:  InChI=1S/C29H25NO3/c1-33-27-15-12-22(13-16-27)14-17-28(31)30-20-25(18-23-8-4-2-5-9-23)29(32)26(21-30)19-24-10-6-3-7-11-24/h2-19H,20-21H2,1H3/b17-14+,25-18+,26-19+

Standard InChI Key:  SCRAQSCFSKHCPD-KEQQFKETSA-N

Alternative Forms

1. Parent:

   

   ALA5280987

   ---

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: 435.52

Molecular Weight (Monoisotopic): 435.1834

AlogP: 5.29

#Rotatable Bonds: 5

Polar Surface Area: 46.61

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.71

CX LogD: 5.71

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.51

Np Likeness Score: -0.17

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