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

ID: ALA5276316

Chembl Id: CHEMBL5276316

Max Phase: Preclinical

Molecular Formula: C35H27NO4

Molecular Weight: 525.60

Names and Identifiers

Canonical SMILES:  O=C1/C(=C/c2ccccc2)CN(C(=O)c2ccc(/C=C/C(=O)c3ccc(O)cc3)cc2)C/C1=C\c1ccccc1

Standard InChI:  InChI=1S/C35H27NO4/c37-32-18-16-28(17-19-32)33(38)20-13-25-11-14-29(15-12-25)35(40)36-23-30(21-26-7-3-1-4-8-26)34(39)31(24-36)22-27-9-5-2-6-10-27/h1-22,37H,23-24H2/b20-13+,30-21+,31-22+

Standard InChI Key:  QMSIRGOAEILHHU-ROOOYFERSA-N

Alternative Forms

1. Parent:

   

   ALA5276316

   ---

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: 525.60

Molecular Weight (Monoisotopic): 525.1940

AlogP: 6.48

#Rotatable Bonds: 6

Polar Surface Area: 74.68

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.87

CX Basic pKa:

CX LogP: 6.98

CX LogD: 6.85

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.23

Np Likeness Score: -0.17

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