US8772490, Example 23::US9035062, 23

ID: ALA3895524

Chembl Id: CHEMBL3895524

Cas Number: 396731-20-7

PubChem CID: 44601390

Max Phase: Preclinical

Molecular Formula: C7H10N3NaO6S

Molecular Weight: 265.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(=O)[C@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]

Standard InChI:  InChI=1S/C7H11N3O6S.Na/c8-6(11)5-2-1-4-3-9(5)7(12)10(4)16-17(13,14)15;/h4-5H,1-3H2,(H2,8,11)(H,13,14,15);/q;+1/p-1/t4-,5+;/m0./s1

Standard InChI Key:  RTCIKUMODPANKX-UYXJWNHNSA-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: 265.25

Molecular Weight (Monoisotopic): 265.0369

AlogP: -1.53

#Rotatable Bonds: 3

Polar Surface Area: 130.24

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: -1.98

CX Basic pKa: ┄

CX LogP: -3.61

CX LogD: -4.14

Aromatic Rings: ┄

Heavy Atoms: 17

QED Weighted: 0.60

Np Likeness Score: -0.25

References

1.  (2015)  Process for preparing a compound useful for producing an optically active diazabicyclooctane compound, 

2.  (2015)  Process for preparing a compound useful for producing an optically active diazabicyclooctane compound, 

3.  (2014)  Pharmaceutical Compositions Comprising Beta-Lactam Antibiotic, Sulbactam and Beta-Lactamase Inhibitor, 

4.  (2014)  Optically active diazabicyclooctane derivatives and process for preparing the same, 

Source

Source(2):

• BindingDB Database
• Patent Bioactivity Data