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

ID: ALA5290101

Chembl Id: CHEMBL5290101

Max Phase: Preclinical

Molecular Formula: C28H21Cl2NO2

Molecular Weight: 474.39

Names and Identifiers

Canonical SMILES:  O=C1/C(=C/c2ccccc2)CN(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)C/C1=C\c1ccccc1

Standard InChI:  InChI=1S/C28H21Cl2NO2/c29-25-13-11-22(17-26(25)30)12-14-27(32)31-18-23(15-20-7-3-1-4-8-20)28(33)24(19-31)16-21-9-5-2-6-10-21/h1-17H,18-19H2/b14-12+,23-15+,24-16+

Standard InChI Key:  ZVKUGNCWKCKYQZ-VEWKPQQZSA-N

Alternative Forms

1. Parent:

   

   ALA5290101

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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: 474.39

Molecular Weight (Monoisotopic): 473.0949

AlogP: 6.59

#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: 7.08

CX LogD: 7.08

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.40

Np Likeness Score: -0.43

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