ID: ALA1231661

Max Phase: Preclinical

Molecular Formula: C10H15BN4O6S

Molecular Weight: 330.13

Molecule Type: Small molecule

Representations

Synonyms (1): Ceftazidime Batsi
Synonyms from Alternative Forms(1):

Canonical SMILES:  CC(C)(O/N=C(\C(=O)NCB(O)O)c1csc(N)n1)C(=O)O

Standard InChI:  InChI=1S/C10H15BN4O6S/c1-10(2,8(17)18)21-15-6(5-3-22-9(12)14-5)7(16)13-4-11(19)20/h3,19-20H,4H2,1-2H3,(H2,12,14)(H,13,16)(H,17,18)/b15-6-

Standard InChI Key:  ZECCQELUYUPTSB-UUASQNMZSA-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: 330.13

Molecular Weight (Monoisotopic): 330.0805

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Thomson JM, Prati F, Bethel CR, Bonomo RA..  (2007)  Use of novel boronic acid transition state inhibitors to probe substrate affinity in SHV-type extended-spectrum beta-lactamases.,  51  (4): [PMID:17220410] [10.1128/aac.01293-06]

2. Ke W, Sampson JM, Ori C, Prati F, Drawz SM, Bethel CR, Bonomo RA, van den Akker F..  (2011)  Novel insights into the mode of inhibition of class A SHV-1 beta-lactamases revealed by boronic acid transition state inhibitors.,  55  (1): [PMID:21041505] [10.1128/aac.00930-10]

Source

Source(1):

• Scientific Literature