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

ID: ALA36025

Chembl Id: CHEMBL36025

PubChem CID: 44281932

Max Phase: Preclinical

Molecular Formula: C11H12KN5O6S

Molecular Weight: 343.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CO/N=C(/C(=O)N[C@H]1CN(OCC(=O)[O-])C1=O)c1csc(N)n1.[K+]

Standard InChI:  InChI=1S/C11H13N5O6S.K/c1-21-15-8(6-4-23-11(12)14-6)9(19)13-5-2-16(10(5)20)22-3-7(17)18;/h4-5H,2-3H2,1H3,(H2,12,14)(H,13,19)(H,17,18);/q;+1/p-1/b15-8+;/t5-;/m0./s1

Standard InChI Key:  YNHDGYCQDQFZAV-FSPCMZJNSA-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: 343.32

Molecular Weight (Monoisotopic): 343.0587

AlogP: -1.58

#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: 2.85

CX Basic pKa: 3.48

CX LogP: -1.78

CX LogD: -4.48

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.30

Np Likeness Score: -0.63

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