5-(4-isopropylbenzylidene)-2-thioxothiazolidin-4-one

ID: ALA490486

Chembl Id: CHEMBL490486

Cas Number: 911714-36-8

PubChem CID: 1377581

Max Phase: Preclinical

Molecular Formula: C13H13NOS2

Molecular Weight: 263.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)c1ccc(/C=C2\SC(=S)NC2=O)cc1

Standard InChI:  InChI=1S/C13H13NOS2/c1-8(2)10-5-3-9(4-6-10)7-11-12(15)14-13(16)17-11/h3-8H,1-2H3,(H,14,15,16)/b11-7-

Standard InChI Key:  ZLKBBUUMEJPMIP-XFFZJAGNSA-N

Alternative Forms

1. Parent:

   

   ALA490486

   (5Z)-5-[4-(propan-2-yl)benzylidene]-2-sulfanyl-1,3-thiazol-4(5H)-one

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: 263.39

Molecular Weight (Monoisotopic): 263.0439

AlogP: 3.30

#Rotatable Bonds: 2

Polar Surface Area: 29.10

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.93

CX Basic pKa: ┄

CX LogP: 3.98

CX LogD: 2.15

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.66

Np Likeness Score: -1.43

References

1. Mustata G, Follis AV, Hammoudeh DI, Metallo SJ, Wang H, Prochownik EV, Lazo JS, Bahar I..  (2009)  Discovery of novel Myc-Max heterodimer disruptors with a three-dimensional pharmacophore model.,  52  (5): [PMID:19215087] [10.1021/jm801278g]

2.  (2011)  Low molecular weight MYC-MAX inhibitors, 

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data