ID: ALA294507

Max Phase: Preclinical

Molecular Formula: C13H14N2O5

Molecular Weight: 278.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)CN1C[C@H](NC(=O)COc2ccccc2)C1=O

Standard InChI:  InChI=1S/C13H14N2O5/c16-11(8-20-9-4-2-1-3-5-9)14-10-6-15(13(10)19)7-12(17)18/h1-5,10H,6-8H2,(H,14,16)(H,17,18)/t10-/m0/s1

Standard InChI Key:  KFGSUSXMDJSXNM-JTQLQIEISA-N

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

Properties

Molecular Weight: 278.26

Molecular Weight (Monoisotopic): 278.0903

AlogP: -0.52

#Rotatable Bonds: 6

Polar Surface Area: 95.94

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.31

CX Basic pKa:

CX LogP: -0.65

CX LogD: -4.08

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.68

Np Likeness Score: -0.93

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