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

ID: ALA5284906

Chembl Id: CHEMBL5284906

Max Phase: Preclinical

Molecular Formula: C31H29NO5

Molecular Weight: 495.58

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C/C(=O)N2C/C(=C\c3ccccc3)C(=O)/C(=C/c3ccccc3)C2)cc(OC)c1OC

Standard InChI:  InChI=1S/C31H29NO5/c1-35-27-18-24(19-28(36-2)31(27)37-3)14-15-29(33)32-20-25(16-22-10-6-4-7-11-22)30(34)26(21-32)17-23-12-8-5-9-13-23/h4-19H,20-21H2,1-3H3/b15-14+,25-16+,26-17+

Standard InChI Key:  AQBUYJNRDRBPCK-KWRVDLKOSA-N

Alternative Forms

1. Parent:

   

   ALA5284906

   ---

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: 495.58

Molecular Weight (Monoisotopic): 495.2046

AlogP: 5.30

#Rotatable Bonds: 7

Polar Surface Area: 65.07

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.40

CX LogD: 5.40

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.42

Np Likeness Score: -0.02

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