ID: ALA353422

Max Phase: Preclinical

Molecular Formula: C15H10N3NaO7S

Molecular Weight: 377.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C([O-])C1=C(/C=C/[N+](=O)[O-])CS(=O)(=O)C2/C(=C\c3ccccn3)C(=O)N12.[Na+]

Standard InChI:  InChI=1S/C15H11N3O7S.Na/c19-13-11(7-10-3-1-2-5-16-10)14-18(13)12(15(20)21)9(4-6-17(22)23)8-26(14,24)25;/h1-7,14H,8H2,(H,20,21);/q;+1/p-1/b6-4+,11-7-;

Standard InChI Key:  ZEFMTJOVLZMJNJ-XPHUSYRCSA-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: 377.33

Molecular Weight (Monoisotopic): 377.0318

AlogP: 0.19

#Rotatable Bonds: 4

Polar Surface Area: 147.78

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.89

CX Basic pKa: 4.32

CX LogP: -2.30

CX LogD: -4.37

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.34

Np Likeness Score: -0.49

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