ID: ALA3143362

Max Phase: Preclinical

Molecular Formula: C8H11NO6S

Molecular Weight: 249.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@]1(CO)[C@H](C(=O)O)N2C(=O)CC2S1(=O)=O

Standard InChI:  InChI=1S/C8H11NO6S/c1-8(3-10)6(7(12)13)9-4(11)2-5(9)16(8,14)15/h5-6,10H,2-3H2,1H3,(H,12,13)/t5?,6-,8-/m0/s1

Standard InChI Key:  RABYNCJYHSXOAS-SXSZQIEUSA-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: 249.24

Molecular Weight (Monoisotopic): 249.0307

AlogP: -1.82

#Rotatable Bonds: 2

Polar Surface Area: 111.98

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.01

CX Basic pKa:

CX LogP: -1.94

CX LogD: -5.41

Aromatic Rings: 0

Heavy Atoms: 16

QED Weighted: 0.56

Np Likeness Score: 0.74

References

1. Gottstein WJ, Haynes UJ, McGregor DN..  (1985)  Synthesis and beta-lactamase inhibitory properties of 2 beta-[(acyloxy)methyl]-2-methylpenam-3 alpha-carboxylic acid 1,1-dioxides.,  28  (4): [PMID:3872369] [10.1021/jm00382a025]

Source

Source(1):

• Scientific Literature