ID: ALA124227

Max Phase: Preclinical

Molecular Formula: C10H12NNaO6S

Molecular Weight: 275.28

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C10H13NO6S.Na/c1-10(3-2-4-12)8(9(14)15)11-6(13)5-7(11)18(10,16)17;/h2-3,7-8,12H,4-5H2,1H3,(H,14,15);/q;+1/p-1/t7-,8+,10+;/m1./s1

Standard InChI Key:  UMPQSUPTTBQZIB-QVUDESDKSA-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

Properties

Molecular Weight: 275.28

Molecular Weight (Monoisotopic): 275.0464

AlogP: -1.27

#Rotatable Bonds: 3

Polar Surface Area: 111.98

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.17

CX Basic pKa:

CX LogP: -1.41

CX LogD: -4.86

Aromatic Rings: 0

Heavy Atoms: 18

QED Weighted: 0.49

Np Likeness Score: 1.14

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