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

ID: ALA3785438

Chembl Id: CHEMBL3785438

PubChem CID: 127033133

Max Phase: Preclinical

Molecular Formula: C29H35NO7S

Molecular Weight: 541.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCCSCCC(=O)N1C/C(=C\c2ccc(OC)c(OC)c2)C(=O)/C(=C/c2ccc(OC)c(OC)c2)C1

Standard InChI:  InChI=1S/C29H35NO7S/c1-33-11-13-38-12-10-28(31)30-18-22(14-20-6-8-24(34-2)26(16-20)36-4)29(32)23(19-30)15-21-7-9-25(35-3)27(17-21)37-5/h6-9,14-17H,10-13,18-19H2,1-5H3/b22-14+,23-15+

Standard InChI Key:  VMFWVTUOPXSLMI-HOFJZWJUSA-N

Alternative Forms

1. Parent:

   

   ALA3785438

   ---

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: 541.67

Molecular Weight (Monoisotopic): 541.2134

AlogP: 4.37

#Rotatable Bonds: 12

Polar Surface Area: 83.53

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.63

CX LogD: 3.63

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.29

Np Likeness Score: -0.52

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