Sodium(2S,3R,5R)-3-[2-(3,4-dihydroxy-phenyl)-acetoxymethyl]-3-methyl-4,4,7-trioxo-6-[1-pyridin-2-yl-meth-(Z)-ylidene]-4lambda*6*-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylate

ID: ALA2236666

Chembl Id: CHEMBL2236666

Cas Number: 247115-03-3

PubChem CID: 23672118

Max Phase: Preclinical

Molecular Formula: C22H19N2NaO9S

Molecular Weight: 488.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@]1(COC(=O)Cc2ccc(O)c(O)c2)[C@H](C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S1(=O)=O.[Na+]

Standard InChI:  InChI=1S/C22H20N2O9S.Na/c1-22(11-33-17(27)9-12-5-6-15(25)16(26)8-12)18(21(29)30)24-19(28)14(20(24)34(22,31)32)10-13-4-2-3-7-23-13;/h2-8,10,18,20,25-26H,9,11H2,1H3,(H,29,30);/q;+1/p-1/b14-10-;/t18-,20+,22-;/m0./s1

Standard InChI Key:  OISRDGHGSAOFKW-OIGABSMWSA-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: 488.47

Molecular Weight (Monoisotopic): 488.0890

AlogP: 0.47

#Rotatable Bonds: 6

Polar Surface Area: 171.40

Molecular Species: ACID

HBA: 9

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.98

CX Basic pKa: 4.32

CX LogP: -0.54

CX LogD: -2.66

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.22

Np Likeness Score: 0.08

References

1. Baig MH, Shakil S, Khan AU.  (2012)  Homology modeling and docking study of recent SHV type -lactamses with traditional and novel inhibitors: an in silico approach to combat problem of multiple drug resistance in various infections,  21  (9): [10.1007/s00044-011-9736-8]

Source

Source(1):

• Scientific Literature