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

ID: ALA3786853

Chembl Id: CHEMBL3786853

PubChem CID: 127031567

Max Phase: Preclinical

Molecular Formula: C25H27NO4S

Molecular Weight: 437.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCC[S+]([O-])CCC(=O)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1

Standard InChI:  InChI=1S/C25H27NO4S/c1-30-13-15-31(29)14-12-24(27)26-18-22(16-20-8-4-2-5-9-20)25(28)23(19-26)17-21-10-6-3-7-11-21/h2-11,16-17H,12-15,18-19H2,1H3/b22-16+,23-17+

Standard InChI Key:  PVHWPMDCBGADMV-LKNRODPVSA-N

Alternative Forms

1. Parent:

   

   ALA3786853

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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: 437.56

Molecular Weight (Monoisotopic): 437.1661

AlogP: 3.35

#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: 2.30

CX LogD: 2.30

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.47

Np Likeness Score: -0.29

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