sodium (6R,7R)-3-(acetoxymethyl)-7-(hydroxyamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

ID: ALA495027

Chembl Id: CHEMBL495027

PubChem CID: 44573459

Max Phase: Preclinical

Molecular Formula: C10H11N2NaO6S

Molecular Weight: 288.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NO)[C@H]2SC1.[Na+]

Standard InChI:  InChI=1S/C10H12N2O6S.Na/c1-4(13)18-2-5-3-19-9-6(11-17)8(14)12(9)7(5)10(15)16;/h6,9,11,17H,2-3H2,1H3,(H,15,16);/q;+1/p-1/t6-,9-;/m1./s1

Standard InChI Key:  RSUDFKZNLRUZNT-SOWVLMPRSA-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

Calculated Properties

Molecular Weight: 288.28

Molecular Weight (Monoisotopic): 288.0416

AlogP: -0.85

#Rotatable Bonds: 4

Polar Surface Area: 116.17

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.51

CX Basic pKa: 2.35

CX LogP: -1.70

CX LogD: -4.84

Aromatic Rings: ┄

Heavy Atoms: 19

QED Weighted: 0.35

Np Likeness Score: 0.67

References

1. Ganta SR, Perumal S, Pagadala SR, Samuelsen O, Spencer J, Pratt RF, Buynak JD..  (2009)  Approaches to the simultaneous inactivation of metallo- and serine-beta-lactamases.,  19  (6): [PMID:19243936] [10.1016/j.bmcl.2009.02.018]

Source

Source(1):

• Scientific Literature