Sodium salt (2S,3S,5R)-3-methyl-4,4,7-trioxo-3-((Z)-2-pyridin-2-yl-vinyl)-4lambda*6*-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylate

ID: ALA121924

Chembl Id: CHEMBL121924

PubChem CID: 44347974

Max Phase: Preclinical

Molecular Formula: C14H13N2NaO5S

Molecular Weight: 322.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@]1(/C=C\c2ccccn2)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+]

Standard InChI:  InChI=1S/C14H14N2O5S.Na/c1-14(6-5-9-4-2-3-7-15-9)12(13(18)19)16-10(17)8-11(16)22(14,20)21;/h2-7,11-12H,8H2,1H3,(H,18,19);/q;+1/p-1/b6-5-;/t11-,12+,14+;/m1./s1

Standard InChI Key:  FLJHRLKNTNHFFK-OROVUUJTSA-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: 322.34

Molecular Weight (Monoisotopic): 322.0623

AlogP: 0.29

#Rotatable Bonds: 3

Polar Surface Area: 104.64

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.09

CX Basic pKa: 4.73

CX LogP: -1.33

CX LogD: -3.31

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.80

Np Likeness Score: -0.01

References

1. Richter HG, Angehrn P, Hubschwerlen C, Kania M, Page MG, Specklin JL, Winkler FK..  (1996)  Design, synthesis, and evaluation of 2 beta-alkenyl penam sulfone acids as inhibitors of beta-lactamases.,  39  (19): [PMID:8809160] [10.1021/jm9601967]

Source

Source(1):

• Scientific Literature