ID: ALA423306

Max Phase: Preclinical

Molecular Formula: C12H17N2NaO6S

Molecular Weight: 318.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)C1=C(C(=O)[O-])N2C(=O)[C@H](CNS(C)(=O)=O)[C@H]2O1.[Na+]

Standard InChI:  InChI=1S/C12H18N2O6S.Na/c1-12(2,3)8-7(11(16)17)14-9(15)6(10(14)20-8)5-13-21(4,18)19;/h6,10,13H,5H2,1-4H3,(H,16,17);/q;+1/p-1/t6-,10+;/m0./s1

Standard InChI Key:  IZXJLFBUCUQHFY-FXWROEHUSA-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: 318.35

Molecular Weight (Monoisotopic): 318.0886

AlogP: -0.31

#Rotatable Bonds: 4

Polar Surface Area: 113.01

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.75

CX Basic pKa:

CX LogP: -1.16

CX LogD: -4.44

Aromatic Rings: 0

Heavy Atoms: 21

QED Weighted: 0.69

Np Likeness Score: -0.08

References

1. Wild H, Metzger K.  (1993)  Substituted 6-alkyloxapenems: potent -lactamase inhibitors: synthesis and biological characterization,  3  (11): [10.1016/S0960-894X(01)80926-4]

Source

Source(1):

• Scientific Literature