Sodium (R)-3-acetoxymethyl-7-[(Z)-hydroxyimino]-5,5,8-trioxo-5lambda*6*-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylate

ID: ALA492984

Chembl Id: CHEMBL492984

PubChem CID: 44573495

Max Phase: Preclinical

Molecular Formula: C10H9N2NaO8S

Molecular Weight: 318.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=N/O)[C@H]2S(=O)(=O)C1.[Na+]

Standard InChI:  InChI=1S/C10H10N2O8S.Na/c1-4(13)20-2-5-3-21(18,19)9-6(11-17)8(14)12(9)7(5)10(15)16;/h9,17H,2-3H2,1H3,(H,15,16);/q;+1/p-1/b11-6-;/t9-;/m1./s1

Standard InChI Key:  WEJQFCRPSXMCPN-BUNZPAOGSA-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: 318.26

Molecular Weight (Monoisotopic): 318.0158

AlogP: -1.68

#Rotatable Bonds: 3

Polar Surface Area: 150.64

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.93

CX Basic pKa: ┄

CX LogP: -2.01

CX LogD: -5.50

Aromatic Rings: ┄

Heavy Atoms: 21

QED Weighted: 0.27

Np Likeness Score: 0.26

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