3,5-di(benzylidene)-1-(4-(3-(4-methoxyphenyl)-3-oxoprop-1-en-1-yl)benzoyl)piperidin-4-one

ID: ALA5283951

Chembl Id: CHEMBL5283951

Max Phase: Preclinical

Molecular Formula: C36H29NO4

Molecular Weight: 539.63

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)/C=C/c2ccc(C(=O)N3C/C(=C\c4ccccc4)C(=O)/C(=C/c4ccccc4)C3)cc2)cc1

Standard InChI:  InChI=1S/C36H29NO4/c1-41-33-19-17-29(18-20-33)34(38)21-14-26-12-15-30(16-13-26)36(40)37-24-31(22-27-8-4-2-5-9-27)35(39)32(25-37)23-28-10-6-3-7-11-28/h2-23H,24-25H2,1H3/b21-14+,31-22+,32-23+

Standard InChI Key:  MJGYYNARKNILGW-FCCBTVAVSA-N

Alternative Forms

1. Parent:

   

   ALA5283951

   ---

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: 539.63

Molecular Weight (Monoisotopic): 539.2097

AlogP: 6.78

#Rotatable Bonds: 7

Polar Surface Area: 63.68

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 7.12

CX LogD: 7.12

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.19

Np Likeness Score: -0.32

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