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ID: ALA3143365
Max Phase: Preclinical
Molecular Formula: C8H10BrNO5S
Molecular Weight: 312.14
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@]1(CBr)[C@H](C(=O)O)N2C(=O)CC2S1(=O)=O
Standard InChI: InChI=1S/C8H10BrNO5S/c1-8(3-9)6(7(12)13)10-4(11)2-5(10)16(8,14)15/h5-6H,2-3H2,1H3,(H,12,13)/t5?,6-,8-/m0/s1
Standard InChI Key: QULHFCYVOKEPJQ-SXSZQIEUSA-N
Associated Targets(non-human)
Carbepenem-hydrolyzing beta-lactamase KPC 120 Activities
Beta-lactamase type II 170 Activities
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Beta-lactamase 285 Activities
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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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 312.14 | Molecular Weight (Monoisotopic): 310.9463 | AlogP: -0.42 | #Rotatable Bonds: 2 |
| Polar Surface Area: 91.75 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.55 | CX Basic pKa: | CX LogP: -0.40 | CX LogD: -3.91 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.55 | Np Likeness Score: 0.64 |
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):