ID: ALA353694

Max Phase: Preclinical

Molecular Formula: C15H11N2NaO6S2

Molecular Weight: 380.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=O)/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3cccs3)C2S(=O)(=O)C1.[Na+]

Standard InChI:  InChI=1S/C15H12N2O6S2.Na/c16-11(18)4-3-8-7-25(22,23)14-10(6-9-2-1-5-24-9)13(19)17(14)12(8)15(20)21;/h1-6,14H,7H2,(H2,16,18)(H,20,21);/q;+1/p-1/b4-3+,10-6-;

Standard InChI Key:  PRLMAZYMNVCVQM-UESGFTRCSA-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: 380.40

Molecular Weight (Monoisotopic): 380.0137

AlogP: 0.11

#Rotatable Bonds: 4

Polar Surface Area: 134.84

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.16

CX Basic pKa:

CX LogP: -0.81

CX LogD: -4.27

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.56

Np Likeness Score: -0.67

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