ID: ALA355288

Max Phase: Preclinical

Molecular Formula: C14H8N3NaO5S

Molecular Weight: 331.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#CC1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S(=O)(=O)C1.[Na+]

Standard InChI:  InChI=1S/C14H9N3O5S.Na/c15-6-8-7-23(21,22)13-10(5-9-3-1-2-4-16-9)12(18)17(13)11(8)14(19)20;/h1-5,13H,7H2,(H,19,20);/q;+1/p-1/b10-5-;

Standard InChI Key:  PWSDFVGCRHRKKB-WIMVAJRLSA-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: 331.31

Molecular Weight (Monoisotopic): 331.0263

AlogP: -0.08

#Rotatable Bonds: 2

Polar Surface Area: 128.43

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 0.58

CX Basic pKa: 4.30

CX LogP: -2.72

CX LogD: -4.56

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.59

Np Likeness Score: -0.86

References

1. Buynak JD, Doppalapudi VR, Adam G..  (2000)  The synthesis and evaluation of 3-substituted-7-(alkylidene)cephalosporin sulfones as beta-lactamase inhibitors.,  10  (9): [PMID:10853646] [10.1016/s0960-894x(00)00098-6]

Source

Source(1):

• Scientific Literature