3,5-bis(2,4-dichlorobenzylidene)piperidin-4-one

ID: ALA5267310

Chembl Id: CHEMBL5267310

Max Phase: Preclinical

Molecular Formula: C19H13Cl4NO

Molecular Weight: 413.13

Names and Identifiers

Canonical SMILES:  O=C1/C(=C/c2ccc(Cl)cc2Cl)CNC/C1=C\c1ccc(Cl)cc1Cl

Standard InChI:  InChI=1S/C19H13Cl4NO/c20-15-3-1-11(17(22)7-15)5-13-9-24-10-14(19(13)25)6-12-2-4-16(21)8-18(12)23/h1-8,24H,9-10H2/b13-5+,14-6+

Standard InChI Key:  ZBGJXISLOLIRQT-ACFHMISVSA-N

Alternative Forms

1. Parent:

   

   ALA5267310

   ---

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: 413.13

Molecular Weight (Monoisotopic): 410.9751

AlogP: 5.94

#Rotatable Bonds: 2

Polar Surface Area: 29.10

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 6.33

CX LogP: 6.32

CX LogD: 6.28

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.62

Np Likeness Score: -0.56

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