ID: ALA124960

Max Phase: Preclinical

Molecular Formula: C11H13NO6S

Molecular Weight: 287.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)/C=C\[C@@]1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O

Standard InChI:  InChI=1S/C11H13NO6S/c1-6(13)3-4-11(2)9(10(15)16)12-7(14)5-8(12)19(11,17)18/h3-4,8-9H,5H2,1-2H3,(H,15,16)/b4-3-/t8-,9+,11+/m1/s1

Standard InChI Key:  YXTACWPFRBTXGO-VPDCVBLDSA-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: 287.29

Molecular Weight (Monoisotopic): 287.0464

AlogP: -0.67

#Rotatable Bonds: 3

Polar Surface Area: 108.82

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.17

CX Basic pKa:

CX LogP: -0.76

CX LogD: -4.21

Aromatic Rings: 0

Heavy Atoms: 19

QED Weighted: 0.54

Np Likeness Score: 1.00

References

1. Richter HG, Angehrn P, Hubschwerlen C, Kania M, Page MG, Specklin JL, Winkler FK..  (1996)  Design, synthesis, and evaluation of 2 beta-alkenyl penam sulfone acids as inhibitors of beta-lactamases.,  39  (19): [PMID:8809160] [10.1021/jm9601967]

Source

Source(1):

• Scientific Literature