2-[(2E,4E,7E)-Undeca-2,4,7-trienylideneamino]-1,1-dioxo-isothiazolidine

ID: ALA1952392

Chembl Id: CHEMBL1952392

PubChem CID: 57401657

Max Phase: Preclinical

Molecular Formula: C14H22N2O2S

Molecular Weight: 282.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC/C=C/C/C=C/C=C/C=N/N1CCCS1(=O)=O

Standard InChI:  InChI=1S/C14H22N2O2S/c1-2-3-4-5-6-7-8-9-10-12-15-16-13-11-14-19(16,17)18/h4-5,7-10,12H,2-3,6,11,13-14H2,1H3/b5-4+,8-7+,10-9+,15-12+

Standard InChI Key:  DHZZTXSCNIABAZ-XZTMBADISA-N

Alternative Forms

1. Parent:

   

   ALA1952392

   (E,2E,4E,7E)-N-(1,1-dioxo-1,2-thiazolidin-2-yl)undeca-2,4,7-trien-1-imine

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: 282.41

Molecular Weight (Monoisotopic): 282.1402

AlogP: 2.87

#Rotatable Bonds: 7

Polar Surface Area: 49.74

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.06

CX LogP: 2.33

CX LogD: 2.33

Aromatic Rings: ┄

Heavy Atoms: 19

QED Weighted: 0.41

Np Likeness Score: 0.33

References

1. Kim Y, George D, Prior AM, Prasain K, Hao S, Le DD, Hua DH, Chang KO..  (2012)  Novel triacsin C analogs as potential antivirals against rotavirus infections.,  50  [PMID:22365411] [10.1016/j.ejmech.2012.02.010]

Source

Source(1):

• Scientific Literature