ID: ALA167311

Max Phase: Preclinical

Molecular Formula: C17H13N2NaO5S

Molecular Weight: 358.38

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C17H14N2O5S.Na/c1-2-3-6-11-10-25(23,24)16-13(9-12-7-4-5-8-18-12)15(20)19(16)14(11)17(21)22;/h2-9,16H,1,10H2,(H,21,22);/q;+1/p-1/b6-3+,13-9-;

Standard InChI Key:  UBVJVKXQWUPYSU-LKQIEETGSA-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: 358.38

Molecular Weight (Monoisotopic): 358.0623

AlogP: 1.14

#Rotatable Bonds: 4

Polar Surface Area: 104.64

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.13

CX Basic pKa: 4.33

CX LogP: -1.04

CX LogD: -3.24

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.49

Np Likeness Score: -0.12

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