3,5-Bis(4-fluorobenzylidene)-1-[3-(2-methoxyethylsulfinyl)propionyl-4-piperidone

ID: ALA3786529

Chembl Id: CHEMBL3786529

PubChem CID: 127032825

Max Phase: Preclinical

Molecular Formula: C25H25F2NO4S

Molecular Weight: 473.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCC[S+]([O-])CCC(=O)N1C/C(=C\c2ccc(F)cc2)C(=O)/C(=C/c2ccc(F)cc2)C1

Standard InChI:  InChI=1S/C25H25F2NO4S/c1-32-11-13-33(31)12-10-24(29)28-16-20(14-18-2-6-22(26)7-3-18)25(30)21(17-28)15-19-4-8-23(27)9-5-19/h2-9,14-15H,10-13,16-17H2,1H3/b20-14+,21-15+

Standard InChI Key:  FOQIPEHFYNJEAL-OZNQKUEASA-N

Alternative Forms

1. Parent:

   

   ALA3786529

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 473.54

Molecular Weight (Monoisotopic): 473.1472

AlogP: 3.63

#Rotatable Bonds: 8

Polar Surface Area: 69.67

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.58

CX LogD: 2.58

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.43

Np Likeness Score: -0.50

References

1. Hossain M, Das U, Umemura N, Sakagami H, Balzarini J, De Clercq E, Kawase M, Dimmock JR..  (2016)  Tumour-specific cytotoxicity and structure-activity relationships of novel 1-[3-(2-methoxyethylthio)propionyl]-3,5-bis(benzylidene)-4-piperidones.,  24  (10): [PMID:27073056] [10.1016/j.bmc.2016.03.056]

Source

Source(1):

• Scientific Literature