6Z-(pyridylmethylidene)-2'alpha-(phenylacetoxy)-penicillinate 1,1-Dioxide Sodium Salt

ID: ALA515016

Chembl Id: CHEMBL515016

PubChem CID: 23672999

Max Phase: Preclinical

Molecular Formula: C22H19N2NaO7S

Molecular Weight: 456.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@]1(COC(=O)Cc2ccccc2)[C@H](C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S1(=O)=O.[Na+]

Standard InChI:  InChI=1S/C22H20N2O7S.Na/c1-22(13-31-17(25)11-14-7-3-2-4-8-14)18(21(27)28)24-19(26)16(20(24)32(22,29)30)12-15-9-5-6-10-23-15;/h2-10,12,18,20H,11,13H2,1H3,(H,27,28);/q;+1/p-1/b16-12-;/t18-,20+,22-;/m0./s1

Standard InChI Key:  MUJKFWBRSHGIHW-UCHZMLBPSA-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: 456.48

Molecular Weight (Monoisotopic): 456.0991

AlogP: 1.06

#Rotatable Bonds: 6

Polar Surface Area: 130.94

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.08

CX Basic pKa: 4.33

CX LogP: 0.13

CX LogD: -2.03

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.39

Np Likeness Score: -0.20

References

1. Kalp M, Sheri A, Buynak JD, Bethel CR, Bonomo RA, Carey PR..  (2007)  Efficient inhibition of class A and class D beta-lactamases by Michaelis complexes.,  282  (30): [PMID:17561511] [10.1074/jbc.c700080200]

Source

Source(1):

• Scientific Literature