Sodium salt (R)-1-eth-(E)-ylidene-2-oxo-1,2,5,6,7,8,8a,8b-octahydro-azeto[2,1-a]isoindole-4-carboxylate

ID: ALA174970

Chembl Id: CHEMBL174970

PubChem CID: 23672166

Max Phase: Preclinical

Molecular Formula: C13H14NNaO3

Molecular Weight: 233.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C=C1/C(=O)N2C(C(=O)[O-])=C3CCCCC3[C@H]12.[Na+]

Standard InChI:  InChI=1S/C13H15NO3.Na/c1-2-7-10-8-5-3-4-6-9(8)11(13(16)17)14(10)12(7)15;/h2,8,10H,3-6H2,1H3,(H,16,17);/q;+1/p-1/b7-2+;/t8?,10-;/m0./s1

Standard InChI Key:  YHNUIRDTHGTRAL-MGNXNPBHSA-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: 233.27

Molecular Weight (Monoisotopic): 233.1052

AlogP: 1.69

#Rotatable Bonds: 1

Polar Surface Area: 57.61

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.98

CX Basic pKa: ┄

CX LogP: 1.20

CX LogD: -1.97

Aromatic Rings: ┄

Heavy Atoms: 17

QED Weighted: 0.55

Np Likeness Score: 0.85

References

1. Copar A, Prevec T, Anzic B, Mesar T, Selic L, Vilar M, Solmajer T..  (2002)  Design, synthesis and bioactivity evaluation of tribactam beta lactamase inhibitors.,  12  (6): [PMID:11959006] [10.1016/s0960-894x(02)00061-6]

Source

Source(1):

• Scientific Literature