Potassium salt of {3-[2-(2-amino-thiazol-4-yl)-2-methoxyimino-acetylamino]-2-methyl-4-oxo-azetidin-1-yloxy}-acetate

ID: ALA2115338

Chembl Id: CHEMBL2115338

PubChem CID: 71454575

Max Phase: Preclinical

Molecular Formula: C12H14KN5O6S

Molecular Weight: 357.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CO/N=C(\C(=O)N[C@@H]1C(=O)N(OCC(=O)[O-])[C@H]1C)c1csc(N)n1.[K+]

Standard InChI:  InChI=1S/C12H15N5O6S.K/c1-5-8(11(21)17(5)23-3-7(18)19)15-10(20)9(16-22-2)6-4-24-12(13)14-6;/h4-5,8H,3H2,1-2H3,(H2,13,14)(H,15,20)(H,18,19);/q;+1/p-1/b16-9-;/t5-,8-;/m0./s1

Standard InChI Key:  JZBHAIOSWAOHPJ-CTRAYMKSSA-M

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: 357.35

Molecular Weight (Monoisotopic): 357.0743

AlogP: -1.19

#Rotatable Bonds: 7

Polar Surface Area: 156.44

Molecular Species: ACID

HBA: 9

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.92

CX Basic pKa: 3.53

CX LogP: -1.31

CX LogD: -4.05

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.31

Np Likeness Score: -0.34

References

1. Woulfe SR, Miller MJ..  (1985)  Synthesis and biological activity of substituted [[3(S)-(acylamino)-2-oxo-1-azetidinyl]oxy]acetic acids. A new class of heteroatom-activated beta-lactam antibiotics.,  28  (10): [PMID:4045920] [10.1021/jm00148a013]

Source

Source(1):

• Scientific Literature