1-[3-(2-Methoxyethylthio)propionyl]-3,5-bis(4-methylbenzylidene)-4-piperidone

ID: ALA3786837

Chembl Id: CHEMBL3786837

PubChem CID: 127034269

Max Phase: Preclinical

Molecular Formula: C27H31NO3S

Molecular Weight: 449.62

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C27H31NO3S/c1-20-4-8-22(9-5-20)16-24-18-28(26(29)12-14-32-15-13-31-3)19-25(27(24)30)17-23-10-6-21(2)7-11-23/h4-11,16-17H,12-15,18-19H2,1-3H3/b24-16+,25-17+

Standard InChI Key:  FTZMBBCIZZSTQV-MUPYBJATSA-N

Alternative Forms

1. Parent:

   

   ALA3786837

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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: 449.62

Molecular Weight (Monoisotopic): 449.2025

AlogP: 4.95

#Rotatable Bonds: 8

Polar Surface Area: 46.61

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.29

CX LogD: 5.29

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.42

Np Likeness Score: -0.74

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