3,5-di(benzylidene)-1-(4-(3-oxo-3-(p-tolyl)prop-1-en-1-yl)benzoyl)piperidin-4-one

ID: ALA5281714

Chembl Id: CHEMBL5281714

Max Phase: Preclinical

Molecular Formula: C36H29NO3

Molecular Weight: 523.63

Names and Identifiers

Canonical SMILES:  Cc1ccc(C(=O)/C=C/c2ccc(C(=O)N3C/C(=C\c4ccccc4)C(=O)/C(=C/c4ccccc4)C3)cc2)cc1

Standard InChI:  InChI=1S/C36H29NO3/c1-26-12-17-30(18-13-26)34(38)21-16-27-14-19-31(20-15-27)36(40)37-24-32(22-28-8-4-2-5-9-28)35(39)33(25-37)23-29-10-6-3-7-11-29/h2-23H,24-25H2,1H3/b21-16+,32-22+,33-23+

Standard InChI Key:  XLZWMPWRUJWXDB-GSTQTGETSA-N

Alternative Forms

1. Parent:

   

   ALA5281714

   ---

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: 523.63

Molecular Weight (Monoisotopic): 523.2147

AlogP: 7.08

#Rotatable Bonds: 6

Polar Surface Area: 54.45

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 7.79

CX LogD: 7.79

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.20

Np Likeness Score: -0.39

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