2-[4-(4-Chloro-phenoxycarbonylamino)-1,1,3-trioxo-1lambda*6*-isothiazolidin-2-yl]-propionic acid tert-butyl ester

ID: ALA67946

Chembl Id: CHEMBL67946

PubChem CID: 44307295

Max Phase: Preclinical

Molecular Formula: C17H21ClN2O7S

Molecular Weight: 432.88

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C(=O)OC(C)(C)C)N1C(=O)C(NC(=O)Oc2ccc(Cl)cc2)CS1(=O)=O

Standard InChI:  InChI=1S/C17H21ClN2O7S/c1-10(15(22)27-17(2,3)4)20-14(21)13(9-28(20,24)25)19-16(23)26-12-7-5-11(18)6-8-12/h5-8,10,13H,9H2,1-4H3,(H,19,23)

Standard InChI Key:  FIZVUZGXYVCAPI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA67946

   Tert-butyl 2-[4-[(4-chlorophenoxy)carbonylamino]-1,1,3-trioxo-1,2-thiazolidin-2-yl]propanoate

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: 432.88

Molecular Weight (Monoisotopic): 432.0758

AlogP: 1.70

#Rotatable Bonds: 4

Polar Surface Area: 119.08

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.15

CX Basic pKa: ┄

CX LogP: 1.89

CX LogD: 1.89

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.72

Np Likeness Score: -0.90

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