(3E,5E)-3,5-bis(2,3,5-trimethoxybenzylidene)piperidin-4-one

ID: ALA5282230

Chembl Id: CHEMBL5282230

Max Phase: Preclinical

Molecular Formula: C25H29NO7

Molecular Weight: 455.51

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C2\CNC/C(=C\c3cc(OC)cc(OC)c3OC)C2=O)c(OC)c(OC)c1

Standard InChI:  InChI=1S/C25H29NO7/c1-28-19-9-15(24(32-5)21(11-19)30-3)7-17-13-26-14-18(23(17)27)8-16-10-20(29-2)12-22(31-4)25(16)33-6/h7-12,26H,13-14H2,1-6H3/b17-7+,18-8+

Standard InChI Key:  ZSRPKXDZAXPMGL-ZEELXFFVSA-N

Alternative Forms

1. Parent:

   

   ALA5282230

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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: 455.51

Molecular Weight (Monoisotopic): 455.1944

AlogP: 3.38

#Rotatable Bonds: 8

Polar Surface Area: 84.48

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.30

CX LogP: 2.95

CX LogD: 2.92

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.61

Np Likeness Score: 0.04

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