[1,1,3-Trioxo-4-(2-phenoxy-acetylamino)-1lambda*6*-isothiazolidin-2-yl]-acetic acid

ID: ALA68222

Chembl Id: CHEMBL68222

PubChem CID: 11175252

Max Phase: Preclinical

Molecular Formula: C13H14N2O7S

Molecular Weight: 342.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)CN1C(=O)C(NC(=O)COc2ccccc2)CS1(=O)=O

Standard InChI:  InChI=1S/C13H14N2O7S/c16-11(7-22-9-4-2-1-3-5-9)14-10-8-23(20,21)15(13(10)19)6-12(17)18/h1-5,10H,6-8H2,(H,14,16)(H,17,18)

Standard InChI Key:  PEDLXZHDBKRPCE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA68222

   2-[1,1,3-Trioxo-4-[(2-phenoxyacetyl)amino]-1,2-thiazolidin-2-yl]acetic acid

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: 342.33

Molecular Weight (Monoisotopic): 342.0522

AlogP: -1.19

#Rotatable Bonds: 6

Polar Surface Area: 130.08

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.86

CX Basic pKa: ┄

CX LogP: -1.24

CX LogD: -4.73

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.66

Np Likeness Score: -1.21

References

1. Chen Z, Demuth TP, Wireko FC..  (2001)  Stereoselective synthesis and antibacterial evaluation of 4-amido-isothiazolidinone oxides.,  11  (16): [PMID:11514150] [10.1016/s0960-894x(01)00409-7]

Source

Source(1):

• Scientific Literature