ID: ALA1231661
Chembl Id: CHEMBL1231661
PubChem CID: 5849540
Max Phase: Preclinical
Molecular Formula: C10H15BN4O6S
Molecular Weight: 330.13
Molecule Type: Small molecule
Associated Items:
Synonyms: Ceftazidime Batsi | Ceftazidime Batsi|PINACOL[[2-AMINO-ALPHA-(1-CARBOXY-1-METHYLETHOXYIMINO)-4-THIAZOLEACETYL]AMINO]METHANEBORONATE|LP06|CHEMBL1231661|BDBM50370963|DB04035|PD193112|(5Z)-5-(2-amino-1,3-thiazol-4-yl)-1,1-dihydroxy-8,8-dimethyl-4-oxo-7-oxa-3,6-diaza-1-boranon-5-en-9-oic acid|2-[(Z)-[1-(2-aminothiazol-4-yl)-2-(boronomethylamino)-2-oxo-ethylidene]amino]oxy-2-methyl-propanoic acid
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
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| 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: ┄ |
| 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] |
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