Potassium salt of 3-[2-(2-amino-thiazol-4-yl)-2-methoxyimino-acetylamino]-2-methyl-4-oxo-azetidine-1-sulfonate

ID: ALA35843

Chembl Id: CHEMBL35843

PubChem CID: 44281911

Max Phase: Preclinical

Molecular Formula: C10H12KN5O6S2

Molecular Weight: 363.38

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C10H13N5O6S2.K/c1-4-6(9(17)15(4)23(18,19)20)13-8(16)7(14-21-2)5-3-22-10(11)12-5;/h3-4,6H,1-2H3,(H2,11,12)(H,13,16)(H,18,19,20);/q;+1/p-1/b14-7+;/t4-,6-;/m0./s1

Standard InChI Key:  PDVLTFZXHBOZGR-VFYZQUTRSA-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: 363.38

Molecular Weight (Monoisotopic): 363.0307

AlogP: -1.41

#Rotatable Bonds: 5

Polar Surface Area: 164.28

Molecular Species: ACID

HBA: 9

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: -2.06

CX Basic pKa: 3.28

CX LogP: -3.55

CX LogD: -3.23

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.25

Np Likeness Score: -0.29

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]

2. Cimarusti CM..  (1984)  Dependence of beta-lactamase stability on substructures within beta-lactam antibiotics.,  27  (3): [PMID:6607998] [10.1021/jm00369a001]

Source

Source(1):

• Scientific Literature