3,5-Bis(4-methoxybenzylidene)-1-[3-(2-methoxyethylthio)propionyl]-4-piperidone

ID: ALA3787211

Chembl Id: CHEMBL3787211

PubChem CID: 127034270

Max Phase: Preclinical

Molecular Formula: C27H31NO5S

Molecular Weight: 481.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCCSCCC(=O)N1C/C(=C\c2ccc(OC)cc2)C(=O)/C(=C/c2ccc(OC)cc2)C1

Standard InChI:  InChI=1S/C27H31NO5S/c1-31-13-15-34-14-12-26(29)28-18-22(16-20-4-8-24(32-2)9-5-20)27(30)23(19-28)17-21-6-10-25(33-3)11-7-21/h4-11,16-17H,12-15,18-19H2,1-3H3/b22-16+,23-17+

Standard InChI Key:  BQTDCGZFKKMLPJ-LKNRODPVSA-N

Alternative Forms

1. Parent:

   

   ALA3787211

   ---

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: 481.61

Molecular Weight (Monoisotopic): 481.1923

AlogP: 4.35

#Rotatable Bonds: 10

Polar Surface Area: 65.07

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.95

CX LogD: 3.95

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.37

Np Likeness Score: -0.63

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