| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA293223
Max Phase: Preclinical
Molecular Formula: C8H9BrClNO3S
Molecular Weight: 314.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@]1(CCl)S[C@@H]2[C@@H](Br)C(=O)N2[C@H]1C(=O)O
Standard InChI: InChI=1S/C8H9BrClNO3S/c1-8(2-10)4(7(13)14)11-5(12)3(9)6(11)15-8/h3-4,6H,2H2,1H3,(H,13,14)/t3-,4-,6+,8-/m0/s1
Standard InChI Key: RXBJCDPRAUPSIB-QXCXTELSSA-N
Associated Targets(non-human)
Beta-lactamase 1 50 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 314.59 | Molecular Weight (Monoisotopic): 312.9175 | AlogP: 1.12 | #Rotatable Bonds: 2 |
| Polar Surface Area: 57.61 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.03 | CX Basic pKa: | CX LogP: 1.38 | CX LogD: -2.09 |
| Aromatic Rings: 0 | Heavy Atoms: 15 | QED Weighted: 0.61 | Np Likeness Score: 0.72 |
References
| 1. Danelon GO, Mata EG, Mascaretti OA, Girardini J, Marro M, Roveri OA. (1995) Synthesis and -lactamase inhibitory evaluation of novel 6-halo-2-chloromethyl-2-methylpenam-3-carboxylic acids and their sulfones and 6-halo-2-mercaptobenzothiazolylmethyl-2-methylpenam-3-carboxylic acids, 5 (17): [10.1016/0960-894X(95)00348-W] |
Source
Source(1):