ID: ALA397438

Max Phase: Preclinical

Molecular Formula: C16H17N2NaO4

Molecular Weight: 302.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C=C1/C(=O)N2C(C(=O)[O-])=C3[C@@H](OCCC#N)CCC[C@@H]3[C@H]12.[Na+]

Standard InChI:  InChI=1S/C16H18N2O4.Na/c1-2-9-13-10-5-3-6-11(22-8-4-7-17)12(10)14(16(20)21)18(13)15(9)19;/h2,10-11,13H,3-6,8H2,1H3,(H,20,21);/q;+1/p-1/b9-2+;/t10-,11-,13-;/m0./s1

Standard InChI Key:  FEEGSOOJJJPTGS-KSWHNIOUSA-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

Properties

Molecular Weight: 302.33

Molecular Weight (Monoisotopic): 302.1267

AlogP: 1.59

#Rotatable Bonds: 4

Polar Surface Area: 90.63

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.28

CX Basic pKa:

CX LogP: 0.39

CX LogD: -3.04

Aromatic Rings: 0

Heavy Atoms: 22

QED Weighted: 0.48

Np Likeness Score: 0.55

References

1. Plantan I, Selic L, Mesar T, Anderluh PS, Oblak M, Prezelj A, Hesse L, Andrejasic M, Vilar M, Turk D, Kocijan A, Prevec T, Vilfan G, Kocjan D, Copar A, Urleb U, Solmajer T..  (2007)  4-Substituted trinems as broad spectrum beta-lactamase inhibitors: structure-based design, synthesis, and biological activity.,  50  (17): [PMID:17665896] [10.1021/jm0703237]

Source

Source(1):

• Scientific Literature