ID: ALA354758

Max Phase: Preclinical

Molecular Formula: C15H12N3NaO7S

Molecular Weight: 379.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S(=O)(=O)C1.[Na+]

Standard InChI:  InChI=1S/C15H13N3O7S.Na/c16-15(22)25-6-8-7-26(23,24)13-10(5-9-3-1-2-4-17-9)12(19)18(13)11(8)14(20)21;/h1-5,13H,6-7H2,(H2,16,22)(H,20,21);/q;+1/p-1/b10-5-;

Standard InChI Key:  XSEYUQUDEYQLNQ-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: 379.35

Molecular Weight (Monoisotopic): 379.0474

AlogP: -0.50

#Rotatable Bonds: 4

Polar Surface Area: 156.96

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.97

CX Basic pKa: 4.32

CX LogP: -3.00

CX LogD: -5.10

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.52

Np Likeness Score: -0.29

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