ID: ALA4284604

Max Phase: Phase

Molecular Formula: C14H23N3O8S

Molecular Weight: 393.42

Molecule Type: Small molecule

Representations

Synonyms (2): ARX-1796 | PF-07338233
Synonyms from Alternative Forms(2):

Canonical SMILES:  CCOC(=O)C(C)(C)COS(=O)(=O)ON1C(=O)N2C[C@H]1CC[C@H]2C(N)=O

Standard InChI:  InChI=1S/C14H23N3O8S/c1-4-23-12(19)14(2,3)8-24-26(21,22)25-17-9-5-6-10(11(15)18)16(7-9)13(17)20/h9-10H,4-8H2,1-3H3,(H2,15,18)/t9-,10+/m1/s1

Standard InChI Key:  JHSLCXRZVJOZQZ-ZJUUUORDSA-N

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

Properties

Molecular Weight: 393.42

Molecular Weight (Monoisotopic): 393.1206

AlogP: -0.48

#Rotatable Bonds: 8

Polar Surface Area: 145.54

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: -0.07

CX LogD: -0.07

Aromatic Rings: 0

Heavy Atoms: 26

QED Weighted: 0.54

Np Likeness Score: -0.30

References

1. Gordon EM, Duncton MAJ, Gallop MA..  (2018)  Orally Absorbed Derivatives of the β-Lactamase Inhibitor Avibactam. Design of Novel Prodrugs of Sulfate Containing Drugs.,  61  (22): [PMID:30296086] [10.1021/acs.jmedchem.8b01389]

2. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, 

3. International Nonproprietary Names for Pharmaceutical Substances (INN), 

Source

Source(3):

• Scientific Literature
• USP Dictionary of USAN and International Drug Names
• International Nonproprietary Names