ID: ALA96155

Max Phase: Preclinical

Molecular Formula: C11H14NNaO5S

Molecular Weight: 273.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCOC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@H]2S1.[Na+]

Standard InChI:  InChI=1S/C11H15NO5S.Na/c1-3-4-17-11-7(10(15)16)12-8(14)6(5(2)13)9(12)18-11;/h5-6,9,13H,3-4H2,1-2H3,(H,15,16);/q;+1/p-1/t5-,6+,9-;/m1./s1

Standard InChI Key:  AOIVKTGGOMYXTD-DVCLVFMGSA-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: 273.31

Molecular Weight (Monoisotopic): 273.0671

AlogP: 0.58

#Rotatable Bonds: 5

Polar Surface Area: 87.07

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.90

CX Basic pKa:

CX LogP: 0.38

CX LogD: -2.83

Aromatic Rings: 0

Heavy Atoms: 18

QED Weighted: 0.71

Np Likeness Score: 0.32

References

1. Afonso A, Hon F, Fett N, Weinstein J, Ganguly AK, Naples L, Hare RS, Miller GH..  (1998)  Synthesis and antibacterial activity of 2-alkoxy penems.,  8  (19): [PMID:9873624] [10.1016/s0960-894x(98)00502-2]

Source

Source(1):

• Scientific Literature