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

ID: ALA5272814

Chembl Id: CHEMBL5272814

Max Phase: Preclinical

Molecular Formula: C35H27NO3

Molecular Weight: 509.61

Names and Identifiers

Canonical SMILES:  O=C1/C(=C/c2ccccc2)CN(C(=O)c2ccc(/C=C/C(=O)c3ccccc3)cc2)C/C1=C\c1ccccc1

Standard InChI:  InChI=1S/C35H27NO3/c37-33(29-14-8-3-9-15-29)21-18-26-16-19-30(20-17-26)35(39)36-24-31(22-27-10-4-1-5-11-27)34(38)32(25-36)23-28-12-6-2-7-13-28/h1-23H,24-25H2/b21-18+,31-22+,32-23+

Standard InChI Key:  MHNNQRMGCHBDJA-AOBFDMJOSA-N

Alternative Forms

1. Parent:

   

   ALA5272814

   ---

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: 509.61

Molecular Weight (Monoisotopic): 509.1991

AlogP: 6.77

#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: 7.28

CX LogD: 7.28

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.21

Np Likeness Score: -0.31

References

1. Goel P, Alam O, Naim MJ, Nawaz F, Iqbal M, Alam MI..  (2018)  Recent advancement of piperidine moiety in treatment of cancer- A review.,  157  [PMID:30114660] [10.1016/j.ejmech.2018.08.017]

2. 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