ID: ALA169392

Max Phase: Preclinical

Molecular Formula: C17H13N2NaO7S

Molecular Weight: 390.37

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C17H14N2O7S.Na/c1-26-13(20)6-5-10-9-27(24,25)16-12(8-11-4-2-3-7-18-11)15(21)19(16)14(10)17(22)23;/h2-8,16H,9H2,1H3,(H,22,23);/q;+1/p-1/b6-5+,12-8-;

Standard InChI Key:  HVNWTMBXOVRMNI-PSFKVMHNSA-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: 390.37

Molecular Weight (Monoisotopic): 390.0522

AlogP: 0.13

#Rotatable Bonds: 4

Polar Surface Area: 130.94

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.00

CX Basic pKa: 4.32

CX LogP: -1.86

CX LogD: -3.98

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.44

Np Likeness Score: -0.23

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