N-((3S)-1-{[(butylamino)oxy]sulfonyl}-2-oxoazetidin-3-yl)-2-phenylacetamide

ID: ALA304750

Chembl Id: CHEMBL304750

PubChem CID: 44307275

Max Phase: Preclinical

Molecular Formula: C15H21N3O5S

Molecular Weight: 355.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCNOS(=O)(=O)N1C[C@H](NC(=O)Cc2ccccc2)C1=O

Standard InChI:  InChI=1S/C15H21N3O5S/c1-2-3-9-16-23-24(21,22)18-11-13(15(18)20)17-14(19)10-12-7-5-4-6-8-12/h4-8,13,16H,2-3,9-11H2,1H3,(H,17,19)/t13-/m0/s1

Standard InChI Key:  DRVHHYJXWCMQLN-ZDUSSCGKSA-N

Alternative Forms

1. Parent:

   

   ALA304750

   butylamino (3S)-2-oxo-3-[(2-phenylacetyl)amino]azetidine-1-sulfonate

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: 355.42

Molecular Weight (Monoisotopic): 355.1202

AlogP: 0.12

#Rotatable Bonds: 9

Polar Surface Area: 104.81

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.86

CX Basic pKa: 4.61

CX LogP: 0.97

CX LogD: 0.97

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.37

Np Likeness Score: -0.51

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