ID: ALA353978

Max Phase: Preclinical

Molecular Formula: C15H13N2NaO6S

Molecular Weight: 350.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  COCC1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S(=O)(=O)C1.[Na+]

Standard InChI:  InChI=1S/C15H14N2O6S.Na/c1-23-7-9-8-24(21,22)14-11(6-10-4-2-3-5-16-10)13(18)17(14)12(9)15(19)20;/h2-6,14H,7-8H2,1H3,(H,19,20);/q;+1/p-1/b11-6-;

Standard InChI Key:  RLIJZHBLLTYTKC-AVHZNCSWSA-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: 350.35

Molecular Weight (Monoisotopic): 350.0573

AlogP: 0.05

#Rotatable Bonds: 4

Polar Surface Area: 113.87

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.04

CX Basic pKa: 4.33

CX LogP: -2.41

CX LogD: -4.55

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.60

Np Likeness Score: -0.52

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